4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C35H39N3O6 — CID 1493524

IUPAC4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C35H39N3O6/c1-5-37(6-2)25-14-11-22(12-15-25)35-34-27(19-24(20-29(34)39)23-13-16-30(43-3)31(21-23)44-4)36-26-9-7-8-10-28(26)38(35)32(40)17-18-33(41)42/h7-16,21,24,35-36H,5-6,17-20H2,1-4H3,(H,41,42)/t24-,35-/m0/s1
InChIKeyIPCJTAUIHNCYMX-AOXBRHMESA-N
MW597.71 g/mol
LogP6.32
Rot. Bonds10

About 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 1493524) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID1493524
Molecular FormulaC35H39N3O6
Molecular Weight597.71 g/mol
Exact Mass597.28
IUPAC Name4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C35H39N3O6/c1-5-37(6-2)25-14-11-22(12-15-25)35-34-27(19-24(20-29(34)39)23-13-16-30(43-3)31(21-23)44-4)36-26-9-7-8-10-28(26)38(35)32(40)17-18-33(41)42/h7-16,21,24,35-36H,5-6,17-20H2,1-4H3,(H,41,42)/t24-,35-/m0/s1
InChIKeyIPCJTAUIHNCYMX-AOXBRHMESA-N
XLogP6.32
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1018945
(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427609
4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 95370934
(6S,9S)-9-[4-(diethylamino)phenyl]-5-hexanoyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733732
(6R,9S)-6-[4-(diethylamino)phenyl]-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733263
5-acetyl-6-[4-(diethylamino)phenyl]-9-(3,4-dihydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 71570623
(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 994489
(6R,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92907555
(6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92907554
4-[(6S,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1386942
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882890

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 1493524) is 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is IPCJTAUIHNCYMX-AOXBRHMESA-N. The full InChI is InChI=1S/C35H39N3O6/c1-5-37(6-2)25-14-11-22(12-15-25)35-34-27(19-24(20-29(34)39)23-13-16-30(43-3)31(21-23)44-4)36-26-9-7-8-10-28(26)38(35)32(40)17-18-33(41)42/h7-16,21,24,35-36H,5-6,17-20H2,1-4H3,(H,41,42)/t24-,35-/m0/s1.
What are the key properties of 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 597.71 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,9S)-6-[4-(diethylamino)phenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1493524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).