2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane

C98H134N14O14 — CID 157493834

IUPAC2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane
SMILESC.C.CC(C)(C)OC(=O)CCc1ccccc1N.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccccc3CNC(=O)OC(C)(C)C)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C3=NCc4ccccc4N3)cc2N=C(N)C1
InChIInChI=1S/C35H47N5O6.C25H29N5O.C23H31N3O5.C13H19NO2.2CH4/c1-9-17-40(18-10-2)31(42)26-19-23-15-16-24(20-28(23)37-29(21-26)39-33(44)46-35(6,7)8)30(41)38-27-14-12-11-13-25(27)22-36-32(43)45-34(3,4)5;1-3-11-30(12-4-2)25(31)20-13-17-9-10-18(14-22(17)28-23(26)15-20)24-27-16-19-7-5-6-8-21(19)29-24;1-6-10-26(11-7-2)20(27)17-12-15-8-9-16(21(28)29)13-18(15)24-19(14-17)25-22(30)31-23(3,4)5;1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;;/h11-16,19-20H,9-10,17-18,21-22H2,1-8H3,(H,36,43)(H,38,41)(H,37,39,44);5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H2,26,28)(H,27,29);8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,28,29)(H,24,25,30);4-7H,8-9,14H2,1-3H3;2*1H4
InChIKeyBXOYKUPFLWCYNS-UHFFFAOYSA-N
MW1732.23 g/mol
LogP19.63
Rot. Bonds24

About 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane

2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane (PubChem CID 157493834) has the molecular formula C98H134N14O14 and a molecular weight of 1732.23 g/mol. Its IUPAC name is 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane.

Molecular Properties

Compound Name2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane
PubChem CID157493834
Molecular FormulaC98H134N14O14
Molecular Weight1732.23 g/mol
Exact Mass1731.02
IUPAC Name2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane
SMILESC.C.CC(C)(C)OC(=O)CCc1ccccc1N.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccccc3CNC(=O)OC(C)(C)C)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C3=NCc4ccccc4N3)cc2N=C(N)C1
InChIInChI=1S/C35H47N5O6.C25H29N5O.C23H31N3O5.C13H19NO2.2CH4/c1-9-17-40(18-10-2)31(42)26-19-23-15-16-24(20-28(23)37-29(21-26)39-33(44)46-35(6,7)8)30(41)38-27-14-12-11-13-25(27)22-36-32(43)45-34(3,4)5;1-3-11-30(12-4-2)25(31)20-13-17-9-10-18(14-22(17)28-23(26)15-20)24-27-16-19-7-5-6-8-21(19)29-24;1-6-10-26(11-7-2)20(27)17-12-15-8-9-16(21(28)29)13-18(15)24-19(14-17)25-22(30)31-23(3,4)5;1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;;/h11-16,19-20H,9-10,17-18,21-22H2,1-8H3,(H,36,43)(H,38,41)(H,37,39,44);5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H2,26,28)(H,27,29);8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,28,29)(H,24,25,30);4-7H,8-9,14H2,1-3H3;2*1H4
InChIKeyBXOYKUPFLWCYNS-UHFFFAOYSA-N
XLogP19.63
TPSA382.13 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.23
LogP ≤ 519.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane?
The IUPAC name of 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane (CID 157493834) is 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane.
What is the SMILES notation for 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane?
The canonical SMILES for 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane is C.C.CC(C)(C)OC(=O)CCc1ccccc1N.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccccc3CNC(=O)OC(C)(C)C)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C3=NCc4ccccc4N3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane?
The InChIKey is BXOYKUPFLWCYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O6.C25H29N5O.C23H31N3O5.C13H19NO2.2CH4/c1-9-17-40(18-10-2)31(42)26-19-23-15-16-24(20-28(23)37-29(21-26)39-33(44)46-35(6,7)8)30(41)38-27-14-12-11-13-25(27)22-36-32(43)45-34(3,4)5;1-3-11-30(12-4-2)25(31)20-13-17-9-10-18(14-22(17)28-23(26)15-20)24-27-16-19-7-5-6-8-21(19)29-24;1-6-10-26(11-7-2)20(27)17-12-15-8-9-16(21(28)29)13-18(15)24-19(14-17)25-22(30)31-23(3,4)5;1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;;/h11-16,19-20H,9-10,17-18,21-22H2,1-8H3,(H,36,43)(H,38,41)(H,37,39,44);5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H2,26,28)(H,27,29);8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,28,29)(H,24,25,30);4-7H,8-9,14H2,1-3H3;2*1H4.
What are the key properties of 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane?
2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane has a molecular weight of 1732.23 g/mol, XLogP of 19.63, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(1,4-dihydroquinazolin-2-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane is sourced from PubChem (CID 157493834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).