2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid

C64H84N10O9 — CID 158863223

IUPAC2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(N)cc21.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)NCCC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H33N5O2.C23H31N3O5.C14H20N2O2/c1-3-12-32(13-4-2)27(34)21-14-19-7-8-20(15-24(19)31-25(28)16-21)26(33)30-22-10-9-18-6-5-11-29-23(18)17-22;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;1-14(2,3)18-13(17)16-8-4-5-10-6-7-11(15)9-12(10)16/h7-10,14-15,17,29H,3-6,11-13,16H2,1-2H3,(H2,28,31)(H,30,33);8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,28,29)(H,24,25,30);6-7,9H,4-5,8,15H2,1-3H3
InChIKeyJAXFVNPUBCLCDN-UHFFFAOYSA-N
MW1137.44 g/mol
LogP12.05
Rot. Bonds13

About 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid

2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid (PubChem CID 158863223) has the molecular formula C64H84N10O9 and a molecular weight of 1137.44 g/mol. Its IUPAC name is 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid
PubChem CID158863223
Molecular FormulaC64H84N10O9
Molecular Weight1137.44 g/mol
Exact Mass1136.64
IUPAC Name2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(N)cc21.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)NCCC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H33N5O2.C23H31N3O5.C14H20N2O2/c1-3-12-32(13-4-2)27(34)21-14-19-7-8-20(15-24(19)31-25(28)16-21)26(33)30-22-10-9-18-6-5-11-29-23(18)17-22;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;1-14(2,3)18-13(17)16-8-4-5-10-6-7-11(15)9-12(10)16/h7-10,14-15,17,29H,3-6,11-13,16H2,1-2H3,(H2,28,31)(H,30,33);8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,28,29)(H,24,25,30);6-7,9H,4-5,8,15H2,1-3H3
InChIKeyJAXFVNPUBCLCDN-UHFFFAOYSA-N
XLogP12.05
TPSA263.68 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001137.44
LogP ≤ 512.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid with MolForge

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Related Compounds

2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde
CID 160867583
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138475760
1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate
CID 158667773
tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
CID 155198762
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
CID 142606454
2-amino-4-N-ethyl-4-N-propyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide
CID 167375470
[4-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 166966425
(4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 155426353

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid?
The IUPAC name of 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid (CID 158863223) is 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid.
What is the SMILES notation for 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid?
The canonical SMILES for 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid is CC(C)(C)OC(=O)N1CCCc2ccc(N)cc21.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)NCCC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid?
The InChIKey is JAXFVNPUBCLCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2.C23H31N3O5.C14H20N2O2/c1-3-12-32(13-4-2)27(34)21-14-19-7-8-20(15-24(19)31-25(28)16-21)26(33)30-22-10-9-18-6-5-11-29-23(18)17-22;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;1-14(2,3)18-13(17)16-8-4-5-10-6-7-11(15)9-12(10)16/h7-10,14-15,17,29H,3-6,11-13,16H2,1-2H3,(H2,28,31)(H,30,33);8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,28,29)(H,24,25,30);6-7,9H,4-5,8,15H2,1-3H3.
What are the key properties of 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid?
2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid has a molecular weight of 1137.44 g/mol, XLogP of 12.05, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid is sourced from PubChem (CID 158863223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).