5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C34H29ClN4O4 — CID 22053672

IUPAC5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCOc1cccc(-c2cc(OC)c(C(=O)N3Cc4ccc(C(=O)NCc5ccncc5)n4Cc4ccccc43)cc2Cl)c1
InChIInChI=1S/C34H29ClN4O4/c1-42-26-8-5-7-23(16-26)27-18-32(43-2)28(17-29(27)35)34(41)39-21-25-10-11-31(33(40)37-19-22-12-14-36-15-13-22)38(25)20-24-6-3-4-9-30(24)39/h3-18H,19-21H2,1-2H3,(H,37,40)
InChIKeyGXVIXTPTTIZDRN-UHFFFAOYSA-N
MW593.08 g/mol
LogP6.36
Rot. Bonds7

About 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 22053672) has the molecular formula C34H29ClN4O4 and a molecular weight of 593.08 g/mol. Its IUPAC name is 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID22053672
Molecular FormulaC34H29ClN4O4
Molecular Weight593.08 g/mol
Exact Mass592.19
IUPAC Name5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCOc1cccc(-c2cc(OC)c(C(=O)N3Cc4ccc(C(=O)NCc5ccncc5)n4Cc4ccccc43)cc2Cl)c1
InChIInChI=1S/C34H29ClN4O4/c1-42-26-8-5-7-23(16-26)27-18-32(43-2)28(17-29(27)35)34(41)39-21-25-10-11-31(33(40)37-19-22-12-14-36-15-13-22)38(25)20-24-6-3-4-9-30(24)39/h3-18H,19-21H2,1-2H3,(H,37,40)
InChIKeyGXVIXTPTTIZDRN-UHFFFAOYSA-N
XLogP6.36
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 22053672) is 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1cccc(-c2cc(OC)c(C(=O)N3Cc4ccc(C(=O)NCc5ccncc5)n4Cc4ccccc43)cc2Cl)c1.
What is the InChIKey of 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is GXVIXTPTTIZDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN4O4/c1-42-26-8-5-7-23(16-26)27-18-32(43-2)28(17-29(27)35)34(41)39-21-25-10-11-31(33(40)37-19-22-12-14-36-15-13-22)38(25)20-24-6-3-4-9-30(24)39/h3-18H,19-21H2,1-2H3,(H,37,40).
What are the key properties of 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 593.08 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 22053672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).