5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C27H26N6O3 — CID 68688692

IUPAC5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(NCCO)nc1)C2
InChIInChI=1S/C27H26N6O3/c34-13-12-29-25-10-7-20(16-30-25)27(36)33-18-22-8-9-24(26(35)31-15-19-4-3-11-28-14-19)32(22)17-21-5-1-2-6-23(21)33/h1-11,14,16,34H,12-13,15,17-18H2,(H,29,30)(H,31,35)
InChIKeyMTIYTXIIOXUXFB-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.82
Rot. Bonds7

About 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 68688692) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID68688692
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(NCCO)nc1)C2
InChIInChI=1S/C27H26N6O3/c34-13-12-29-25-10-7-20(16-30-25)27(36)33-18-22-8-9-24(26(35)31-15-19-4-3-11-28-14-19)32(22)17-21-5-1-2-6-23(21)33/h1-11,14,16,34H,12-13,15,17-18H2,(H,29,30)(H,31,35)
InChIKeyMTIYTXIIOXUXFB-UHFFFAOYSA-N
XLogP2.82
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 68688328
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
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-[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-[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
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-[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-(3-methoxyphenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10209171
5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 68687546

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 68688692) is 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is O=C(NCc1cccnc1)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(NCCO)nc1)C2.
What is the InChIKey of 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is MTIYTXIIOXUXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c34-13-12-29-25-10-7-20(16-30-25)27(36)33-18-22-8-9-24(26(35)31-15-19-4-3-11-28-14-19)32(22)17-21-5-1-2-6-23(21)33/h1-11,14,16,34H,12-13,15,17-18H2,(H,29,30)(H,31,35).
What are the key properties of 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 68688692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).