2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane

C40H55N5O4 — CID 144986111

IUPAC2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane
SMILESCC.CCC.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc([N+](=O)[O-])cc23)CC1.COc1ccccc1C1CCNCC1
InChIInChI=1S/C23H24N4O3.C12H17NO.C3H8.C2H6/c1-30-21-5-3-2-4-18(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;1-3-2;1-2/h2-5,8-9,14-16H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3H2,1-2H3;1-2H3
InChIKeyLYTZEQFSJSGABH-UHFFFAOYSA-N
MW669.91 g/mol
LogP9.41
Rot. Bonds7

About 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane

2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane (PubChem CID 144986111) has the molecular formula C40H55N5O4 and a molecular weight of 669.91 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane
PubChem CID144986111
Molecular FormulaC40H55N5O4
Molecular Weight669.91 g/mol
Exact Mass669.43
IUPAC Name2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane
SMILESCC.CCC.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc([N+](=O)[O-])cc23)CC1.COc1ccccc1C1CCNCC1
InChIInChI=1S/C23H24N4O3.C12H17NO.C3H8.C2H6/c1-30-21-5-3-2-4-18(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;1-3-2;1-2/h2-5,8-9,14-16H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3H2,1-2H3;1-2H3
InChIKeyLYTZEQFSJSGABH-UHFFFAOYSA-N
XLogP9.41
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.91
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-pyrrolidin-1-ylquinazoline;ethane
CID 144986165
2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetaldehyde
CID 144986141
(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 118617781
ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate
CID 144986131
2-cyclopentyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine
CID 118617719
4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline
CID 76902614
2-(2-methoxyphenyl)-6-nitro-4-pyrrolidin-1-ylquinazoline
CID 59213654
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline
CID 90237774
N-butan-2-yl-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-6-amine
CID 166680277
4-(2-methoxyphenyl)piperidine
CID 544738
6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline
CID 90248841
3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid
CID 170872760

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane?
The IUPAC name of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane (CID 144986111) is 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane.
What is the SMILES notation for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane?
The canonical SMILES for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane is CC.CCC.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc([N+](=O)[O-])cc23)CC1.COc1ccccc1C1CCNCC1.
What is the InChIKey of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane?
The InChIKey is LYTZEQFSJSGABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C12H17NO.C3H8.C2H6/c1-30-21-5-3-2-4-18(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;1-3-2;1-2/h2-5,8-9,14-16H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane?
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane has a molecular weight of 669.91 g/mol, XLogP of 9.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane is sourced from PubChem (CID 144986111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).