3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C31H35ClN6O4 — CID 163223606

IUPAC3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CCN2C(=O)/C=C/CN2CCCC2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C31H35ClN6O4/c1-41-30-22(32)6-4-7-24(30)36-29-27-23(10-13-34-31(27)40)35-28(29)21-9-12-33-18-25(21)42-19-20-11-17-38(20)26(39)8-5-16-37-14-2-3-15-37/h4-9,12,18,20,35-36H,2-3,10-11,13-17,19H2,1H3,(H,34,40)/b8-5+/t20-/m1/s1
InChIKeyYVRCJNFJPRFYKL-MUPIXQSSSA-N
MW591.11 g/mol
LogP4.40
Rot. Bonds10

About 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163223606) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID163223606
Molecular FormulaC31H35ClN6O4
Molecular Weight591.11 g/mol
Exact Mass590.24
IUPAC Name3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CCN2C(=O)/C=C/CN2CCCC2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C31H35ClN6O4/c1-41-30-22(32)6-4-7-24(30)36-29-27-23(10-13-34-31(27)40)35-28(29)21-9-12-33-18-25(21)42-19-20-11-17-38(20)26(39)8-5-16-37-14-2-3-15-37/h4-9,12,18,20,35-36H,2-3,10-11,13-17,19H2,1H3,(H,34,40)/b8-5+/t20-/m1/s1
InChIKeyYVRCJNFJPRFYKL-MUPIXQSSSA-N
XLogP4.40
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163223606) is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CCN2C(=O)/C=C/CN2CCCC2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is YVRCJNFJPRFYKL-MUPIXQSSSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c1-41-30-22(32)6-4-7-24(30)36-29-27-23(10-13-34-31(27)40)35-28(29)21-9-12-33-18-25(21)42-19-20-11-17-38(20)26(39)8-5-16-37-14-2-3-15-37/h4-9,12,18,20,35-36H,2-3,10-11,13-17,19H2,1H3,(H,34,40)/b8-5+/t20-/m1/s1.
What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 591.11 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163223606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).