benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H39N5O4 — CID 138475760

IUPACbenzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)CCN(C(=O)OCc3ccccc3)C4)cc2N=C(N)C1
InChIInChI=1S/C35H39N5O4/c1-3-15-39(16-4-2)34(42)29-18-26-10-11-27(20-31(26)38-32(36)21-29)33(41)37-30-13-12-28-22-40(17-14-25(28)19-30)35(43)44-23-24-8-6-5-7-9-24/h5-13,18-20H,3-4,14-17,21-23H2,1-2H3,(H2,36,38)(H,37,41)
InChIKeyNHQSWHZHXJYBMR-UHFFFAOYSA-N
MW593.73 g/mol
LogP6.06
Rot. Bonds9

About benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138475760) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138475760
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC Namebenzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)CCN(C(=O)OCc3ccccc3)C4)cc2N=C(N)C1
InChIInChI=1S/C35H39N5O4/c1-3-15-39(16-4-2)34(42)29-18-26-10-11-27(20-31(26)38-32(36)21-29)33(41)37-30-13-12-28-22-40(17-14-25(28)19-30)35(43)44-23-24-8-6-5-7-9-24/h5-13,18-20H,3-4,14-17,21-23H2,1-2H3,(H2,36,38)(H,37,41)
InChIKeyNHQSWHZHXJYBMR-UHFFFAOYSA-N
XLogP6.06
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
CID 159457447
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-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
CID 147360504
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510334

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138475760) is benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)CCN(C(=O)OCc3ccccc3)C4)cc2N=C(N)C1.
What is the InChIKey of benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NHQSWHZHXJYBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-3-15-39(16-4-2)34(42)29-18-26-10-11-27(20-31(26)38-32(36)21-29)33(41)37-30-13-12-28-22-40(17-14-25(28)19-30)35(43)44-23-24-8-6-5-7-9-24/h5-13,18-20H,3-4,14-17,21-23H2,1-2H3,(H2,36,38)(H,37,41).
What are the key properties of benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138475760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).