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

C29H33ClN6O4 — CID 163223979

About 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-(dimethylamino)but-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-(dimethylamino)but-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163223979) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163223979
• Molecular Formula: C29H33ClN6O4
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.23
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CCN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C29H33ClN6O4/c1-35(2)14-5-8-24(37)36-15-11-18(36)17-40-23-16-31-12-9-19(23)26-27(25-21(33-26)10-13-32-29(25)38)34-22-7-4-6-20(30)28(22)39-3/h4-9,12,16,18,33-34H,10-11,13-15,17H2,1-3H3,(H,32,38)/b8-5+/t18-/m1/s1
• InChIKey: OLDSABBYTHLWSQ-KRZKXXONSA-N
• XLogP: 3.87
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-(dimethylamino)but-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-(dimethylamino)but-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163223979) is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-(dimethylamino)but-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-(dimethylamino)but-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-(dimethylamino)but-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/CN(C)C)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is OLDSABBYTHLWSQ-KRZKXXONSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c1-35(2)14-5-8-24(37)36-15-11-18(36)17-40-23-16-31-12-9-19(23)26-27(25-21(33-26)10-13-32-29(25)38)34-22-7-4-6-20(30)28(22)39-3/h4-9,12,16,18,33-34H,10-11,13-15,17H2,1-3H3,(H,32,38)/b8-5+/t18-/m1/s1.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1-[(E)-4-(dimethylamino)but-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-(dimethylamino)but-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 565.07 g/mol, XLogP of 3.87, 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-(dimethylamino)but-2-enoyl]azetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163223979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).