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

C43H54N6O8 — CID 158284521

IUPAC2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C=O)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C=O)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H31N3O5.C19H23N3O3/c1-6-10-27(11-7-2)22(30)18-12-16-8-9-17(20(29)15-28)13-19(16)25-21(14-18)26-23(31)32-24(3,4)5;1-3-7-22(8-4-2)19(25)15-9-13-5-6-14(17(24)12-23)10-16(13)21-18(20)11-15/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,25,26,31);5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H2,20,21)
InChIKeyGKPQCBJQMUZDFR-UHFFFAOYSA-N
MW782.94 g/mol
LogP6.55
Rot. Bonds14

About 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

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 (PubChem CID 158284521) has the molecular formula C43H54N6O8 and a molecular weight of 782.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
PubChem CID158284521
Molecular FormulaC43H54N6O8
Molecular Weight782.94 g/mol
Exact Mass782.40
IUPAC Name2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C=O)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C=O)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H31N3O5.C19H23N3O3/c1-6-10-27(11-7-2)22(30)18-12-16-8-9-17(20(29)15-28)13-19(16)25-21(14-18)26-23(31)32-24(3,4)5;1-3-7-22(8-4-2)19(25)15-9-13-5-6-14(17(24)12-23)10-16(13)21-18(20)11-15/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,25,26,31);5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H2,20,21)
InChIKeyGKPQCBJQMUZDFR-UHFFFAOYSA-N
XLogP6.55
TPSA197.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
CID 155198762
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
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
potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
CID 160817947
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate
CID 138643815
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,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
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868
2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
CID 139570143
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C=O)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C=O)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is GKPQCBJQMUZDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5.C19H23N3O3/c1-6-10-27(11-7-2)22(30)18-12-16-8-9-17(20(29)15-28)13-19(16)25-21(14-18)26-23(31)32-24(3,4)5;1-3-7-22(8-4-2)19(25)15-9-13-5-6-14(17(24)12-23)10-16(13)21-18(20)11-15/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,25,26,31);5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H2,20,21).
What are the key properties of 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?
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 has a molecular weight of 782.94 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158284521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).