2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride

C137H172BrClN20O18 — CID 161377051

IUPAC2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride
SMILESC.CCOC(=O)CBr.CCOC(=O)CCc1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CCOC(=O)CN(C)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CO.CO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CCC(N)CC4)cc23)CC1.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc([N+](=O)[O-])cc23)CC1.COc1ccccc1C1CCNCC1.Cl.O=c1[nH]c(C2CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C28H35N5O.C28H34N4O3.C28H33N3O3.C23H24N4O3.C12H17NO.C11H9N3O3.C4H7BrO2.2CH4O.CH4.ClH/c1-34-26-5-3-2-4-23(26)19-10-14-33(15-11-19)28-24-18-22(32-16-12-21(29)13-17-32)8-9-25(24)30-27(31-28)20-6-7-20;1-4-35-26(33)18-31(2)21-11-12-24-23(17-21)28(30-27(29-24)20-9-10-20)32-15-13-19(14-16-32)22-7-5-6-8-25(22)34-3;1-3-34-26(32)13-9-19-8-12-24-23(18-19)28(30-27(29-24)21-10-11-21)31-16-14-20(15-17-31)22-6-4-5-7-25(22)33-2;1-30-21-5-3-2-4-18(21)15-10-12-26(13-11-15)23-19-14-17(27(28)29)8-9-20(19)24-22(25-23)16-6-7-16;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;15-11-8-5-7(14(16)17)3-4-9(8)12-10(13-11)6-1-2-6;1-2-7-4(6)3-5;2*1-2;;/h2-5,8-9,18-21H,6-7,10-17,29H2,1H3;5-8,11-12,17,19-20H,4,9-10,13-16,18H2,1-3H3;4-8,12,18,20-21H,3,9-11,13-17H2,1-2H3;2-5,8-9,14-16H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,12,13,15);2-3H2,1H3;2*2H,1H3;1H4;1H
InChIKeyMEAQILMPQXRUTA-UHFFFAOYSA-N
MW2502.36 g/mol
LogP25.02
Rot. Bonds32

About 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride

2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride (PubChem CID 161377051) has the molecular formula C137H172BrClN20O18 and a molecular weight of 2502.36 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride
PubChem CID161377051
Molecular FormulaC137H172BrClN20O18
Molecular Weight2502.36 g/mol
Exact Mass2499.20
IUPAC Name2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride
SMILESC.CCOC(=O)CBr.CCOC(=O)CCc1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CCOC(=O)CN(C)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CO.CO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CCC(N)CC4)cc23)CC1.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc([N+](=O)[O-])cc23)CC1.COc1ccccc1C1CCNCC1.Cl.O=c1[nH]c(C2CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C28H35N5O.C28H34N4O3.C28H33N3O3.C23H24N4O3.C12H17NO.C11H9N3O3.C4H7BrO2.2CH4O.CH4.ClH/c1-34-26-5-3-2-4-23(26)19-10-14-33(15-11-19)28-24-18-22(32-16-12-21(29)13-17-32)8-9-25(24)30-27(31-28)20-6-7-20;1-4-35-26(33)18-31(2)21-11-12-24-23(17-21)28(30-27(29-24)20-9-10-20)32-15-13-19(14-16-32)22-7-5-6-8-25(22)34-3;1-3-34-26(32)13-9-19-8-12-24-23(18-19)28(30-27(29-24)21-10-11-21)31-16-14-20(15-17-31)22-6-4-5-7-25(22)33-2;1-30-21-5-3-2-4-18(21)15-10-12-26(13-11-15)23-19-14-17(27(28)29)8-9-20(19)24-22(25-23)16-6-7-16;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;15-11-8-5-7(14(16)17)3-4-9(8)12-10(13-11)6-1-2-6;1-2-7-4(6)3-5;2*1-2;;/h2-5,8-9,18-21H,6-7,10-17,29H2,1H3;5-8,11-12,17,19-20H,4,9-10,13-16,18H2,1-3H3;4-8,12,18,20-21H,3,9-11,13-17H2,1-2H3;2-5,8-9,14-16H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,12,13,15);2-3H2,1H3;2*2H,1H3;1H4;1H
InChIKeyMEAQILMPQXRUTA-UHFFFAOYSA-N
XLogP25.02
TPSA458.15 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002502.36
LogP ≤ 525.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride?
The IUPAC name of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride (CID 161377051) is 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride.
What is the SMILES notation for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride?
The canonical SMILES for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride is C.CCOC(=O)CBr.CCOC(=O)CCc1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CCOC(=O)CN(C)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CO.CO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CCC(N)CC4)cc23)CC1.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc([N+](=O)[O-])cc23)CC1.COc1ccccc1C1CCNCC1.Cl.O=c1[nH]c(C2CC2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride?
The InChIKey is MEAQILMPQXRUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O.C28H34N4O3.C28H33N3O3.C23H24N4O3.C12H17NO.C11H9N3O3.C4H7BrO2.2CH4O.CH4.ClH/c1-34-26-5-3-2-4-23(26)19-10-14-33(15-11-19)28-24-18-22(32-16-12-21(29)13-17-32)8-9-25(24)30-27(31-28)20-6-7-20;1-4-35-26(33)18-31(2)21-11-12-24-23(17-21)28(30-27(29-24)20-9-10-20)32-15-13-19(14-16-32)22-7-5-6-8-25(22)34-3;1-3-34-26(32)13-9-19-8-12-24-23(18-19)28(30-27(29-24)21-10-11-21)31-16-14-20(15-17-31)22-6-4-5-7-25(22)33-2;1-30-21-5-3-2-4-18(21)15-10-12-26(13-11-15)23-19-14-17(27(28)29)8-9-20(19)24-22(25-23)16-6-7-16;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;15-11-8-5-7(14(16)17)3-4-9(8)12-10(13-11)6-1-2-6;1-2-7-4(6)3-5;2*1-2;;/h2-5,8-9,18-21H,6-7,10-17,29H2,1H3;5-8,11-12,17,19-20H,4,9-10,13-16,18H2,1-3H3;4-8,12,18,20-21H,3,9-11,13-17H2,1-2H3;2-5,8-9,14-16H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,12,13,15);2-3H2,1H3;2*2H,1H3;1H4;1H.
What are the key properties of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride?
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride has a molecular weight of 2502.36 g/mol, XLogP of 25.02, 32 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-amine;2-cyclopropyl-6-nitro-3H-quinazolin-4-one;ethyl 2-bromoacetate;ethyl 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetate;ethyl 3-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]propanoate;methane;methanol;4-(2-methoxyphenyl)piperidine;hydrochloride is sourced from PubChem (CID 161377051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).