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

C28H30ClN5O4 — CID 163224230

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

3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224230) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-1-prop-2-enoylpiperidin-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-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224230
• Molecular Formula: C28H30ClN5O4
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.20
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: C=CC(=O)N1CCCC[C@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
• InChI: InChI=1S/C28H30ClN5O4/c1-3-23(35)34-14-5-4-7-17(34)16-38-22-15-30-12-10-18(22)25-26(24-20(32-25)11-13-31-28(24)36)33-21-9-6-8-19(29)27(21)37-2/h3,6,8-10,12,15,17,32-33H,1,4-5,7,11,13-14,16H2,2H3,(H,31,36)/t17-/m0/s1
• InChIKey: UQSYSPWSXCHSBO-KRWDZBQOSA-N
• XLogP: 4.71
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	4.71
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-[[(2S)-1-prop-2-enoylpiperidin-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-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224230) is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-1-prop-2-enoylpiperidin-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-[[(2S)-1-prop-2-enoylpiperidin-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-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC(=O)N1CCCC[C@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2.

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

The InChIKey is UQSYSPWSXCHSBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-3-23(35)34-14-5-4-7-17(34)16-38-22-15-30-12-10-18(22)25-26(24-20(32-25)11-13-31-28(24)36)33-21-9-6-8-19(29)27(21)37-2/h3,6,8-10,12,15,17,32-33H,1,4-5,7,11,13-14,16H2,2H3,(H,31,36)/t17-/m0/s1.

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

3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 536.03 g/mol, XLogP of 4.71, 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-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).