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

C28H25ClN4O3 — CID 68687546

IUPAC5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCc1cc(Cl)ccc1OCC(=O)N1Cc2ccc(C(=O)NCc3cccnc3)n2Cc2ccccc21
InChIInChI=1S/C28H25ClN4O3/c1-19-13-22(29)8-11-26(19)36-18-27(34)33-17-23-9-10-25(28(35)31-15-20-5-4-12-30-14-20)32(23)16-21-6-2-3-7-24(21)33/h2-14H,15-18H2,1H3,(H,31,35)
InChIKeyIMZNNFKLVCGYAN-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.75
Rot. Bonds6

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

5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 68687546) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID68687546
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC Name5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCc1cc(Cl)ccc1OCC(=O)N1Cc2ccc(C(=O)NCc3cccnc3)n2Cc2ccccc21
InChIInChI=1S/C28H25ClN4O3/c1-19-13-22(29)8-11-26(19)36-18-27(34)33-17-23-9-10-25(28(35)31-15-20-5-4-12-30-14-20)32(23)16-21-6-2-3-7-24(21)33/h2-14H,15-18H2,1H3,(H,31,35)
InChIKeyIMZNNFKLVCGYAN-UHFFFAOYSA-N
XLogP4.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10143683
5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15951707
N-(pyridin-3-ylmethyl)-5-(4-pyrimidin-5-ylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952868
5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10279968
5-[4-(3-methoxyphenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10209171
5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952180
5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952768
5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 68687943
5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 68688692
5-[4-[2-(methoxymethyl)phenyl]benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952971
2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid
CID 68690256
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 68687546) is 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1cc(Cl)ccc1OCC(=O)N1Cc2ccc(C(=O)NCc3cccnc3)n2Cc2ccccc21.
What is the InChIKey of 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is IMZNNFKLVCGYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c1-19-13-22(29)8-11-26(19)36-18-27(34)33-17-23-9-10-25(28(35)31-15-20-5-4-12-30-14-20)32(23)16-21-6-2-3-7-24(21)33/h2-14H,15-18H2,1H3,(H,31,35).
What are the key properties of 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 500.99 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 68687546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).