(7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C25H27ClN4O4 — CID 156870299

IUPAC(7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@@H]2COCCO2)[nH]c2c1C(=O)NC[C@@H]2C
InChIInChI=1S/C25H27ClN4O4/c1-14-10-28-25(31)21-22(14)30-23(24(21)29-19-5-3-4-18(26)15(19)2)17-6-7-27-11-20(17)34-13-16-12-32-8-9-33-16/h3-7,11,14,16,29-30H,8-10,12-13H2,1-2H3,(H,28,31)/t14-,16-/m0/s1
InChIKeyMBHJUQNARMYPMG-HOCLYGCPSA-N
MW482.97 g/mol
LogP4.42
Rot. Bonds6

About (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

(7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 156870299) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID156870299
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name(7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@@H]2COCCO2)[nH]c2c1C(=O)NC[C@@H]2C
InChIInChI=1S/C25H27ClN4O4/c1-14-10-28-25(31)21-22(14)30-23(24(21)29-19-5-3-4-18(26)15(19)2)17-6-7-27-11-20(17)34-13-16-12-32-8-9-33-16/h3-7,11,14,16,29-30H,8-10,12-13H2,1-2H3,(H,28,31)/t14-,16-/m0/s1
InChIKeyMBHJUQNARMYPMG-HOCLYGCPSA-N
XLogP4.42
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

(7R)-3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870221
(7R)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870279
3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 166781662
(7R)-7-(difluoromethyl)-2-[3-[[(2R)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163279869
3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163280289
3-(3-chloro-2-methylanilino)-2-[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163280282
3-(3-chloro-2-methylanilino)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163280046
3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163280169
3-(2,3-dichloroanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155714454
(7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163280222
tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 165157908
(6R,7S)-3-(3-chloro-2-methoxyanilino)-6,7-dimethyl-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 167052566

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 156870299) is (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@@H]2COCCO2)[nH]c2c1C(=O)NC[C@@H]2C.
What is the InChIKey of (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is MBHJUQNARMYPMG-HOCLYGCPSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-14-10-28-25(31)21-22(14)30-23(24(21)29-19-5-3-4-18(26)15(19)2)17-6-7-27-11-20(17)34-13-16-12-32-8-9-33-16/h3-7,11,14,16,29-30H,8-10,12-13H2,1-2H3,(H,28,31)/t14-,16-/m0/s1.
What are the key properties of (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
(7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 482.97 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 156870299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).