8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one

C26H31ClN4O4 — CID 146270410

IUPAC8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(C)Nc1cc(-c2cc3n(c2)CC(CO)(CO)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1
InChIInChI=1S/C26H31ClN4O4/c1-17(2)29-24-8-21(22(27)9-28-24)20-7-23-25(35)31(10-18-5-3-4-6-19(18)12-32)14-26(15-33,16-34)13-30(23)11-20/h3-9,11,17,32-34H,10,12-16H2,1-2H3,(H,28,29)
InChIKeyUOHIOPSJUOPVAC-UHFFFAOYSA-N
MW499.01 g/mol
LogP3.14
Rot. Bonds8

About 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one

8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 146270410) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID146270410
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(C)Nc1cc(-c2cc3n(c2)CC(CO)(CO)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1
InChIInChI=1S/C26H31ClN4O4/c1-17(2)29-24-8-21(22(27)9-28-24)20-7-23-25(35)31(10-18-5-3-4-6-19(18)12-32)14-26(15-33,16-34)13-30(23)11-20/h3-9,11,17,32-34H,10,12-16H2,1-2H3,(H,28,29)
InChIKeyUOHIOPSJUOPVAC-UHFFFAOYSA-N
XLogP3.14
TPSA110.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one
CID 159250050
8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one
CID 146270413
5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one
CID 159627143
(6R)-2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-7-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6-(methoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 146270192
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[(3-fluorophenyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270387
(3R)-7-[5-chloro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270290
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 146270155
5-chloro-4-[5-[(2-fluorophenyl)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376375
5-chloro-4-[8,8-difluoro-5-[1-(1-fluoroethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376468
(2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid
CID 152521388
5-chloro-2-(1-phenylpropylamino)pyridine-4-carboxylic acid
CID 114919545

Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 146270410) is 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one is CC(C)Nc1cc(-c2cc3n(c2)CC(CO)(CO)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1.
What is the InChIKey of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is UOHIOPSJUOPVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-17(2)29-24-8-21(22(27)9-28-24)20-7-23-25(35)31(10-18-5-3-4-6-19(18)12-32)14-26(15-33,16-34)13-30(23)11-20/h3-9,11,17,32-34H,10,12-16H2,1-2H3,(H,28,29).
What are the key properties of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 499.01 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 146270410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).