3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C27H28ClN5O4 — CID 163223830

About 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163223830) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-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)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163223830
• Molecular Formula: C27H28ClN5O4
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.18
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: C=CC(=O)N1CC[C@]1(C)COc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
• InChI: InChI=1S/C27H28ClN5O4/c1-4-21(34)33-13-10-27(33,2)15-37-20-14-29-11-8-16(20)23-24(22-18(31-23)9-12-30-26(22)35)32-19-7-5-6-17(28)25(19)36-3/h4-8,11,14,31-32H,1,9-10,12-13,15H2,2-3H3,(H,30,35)/t27-/m1/s1
• InChIKey: QDXIGOILPSSBCY-HHHXNRCGSA-N
• XLogP: 4.32
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-2-methyl-1-prop-2-enoylazetidin-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)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163223830) is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-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)-2-methyl-1-prop-2-enoylazetidin-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)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC(=O)N1CC[C@]1(C)COc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is QDXIGOILPSSBCY-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c1-4-21(34)33-13-10-27(33,2)15-37-20-14-29-11-8-16(20)23-24(22-18(31-23)9-12-30-26(22)35)32-19-7-5-6-17(28)25(19)36-3/h4-8,11,14,31-32H,1,9-10,12-13,15H2,2-3H3,(H,30,35)/t27-/m1/s1.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 522.01 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163223830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).