N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide

C29H28ClN5O4 — CID 163223977

About N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide

N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide (PubChem CID 163223977) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide
• PubChem CID: 163223977
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)CCOCC1
• InChI: InChI=1S/C29H28ClN5O4/c1-3-23(36)35-29(11-15-39-16-12-29)10-7-18-17-31-13-8-19(18)25-26(24-21(33-25)9-14-32-28(24)37)34-22-6-4-5-20(30)27(22)38-2/h3-6,8,13,17,33-34H,1,9,11-12,14-16H2,2H3,(H,32,37)(H,35,36)
• InChIKey: VSRLEGCRRRQQEJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 117.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide (CID 163223977) is N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide is C=CC(=O)NC1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)CCOCC1.

What is the InChIKey of N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide?

The InChIKey is VSRLEGCRRRQQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-3-23(36)35-29(11-15-39-16-12-29)10-7-18-17-31-13-8-19(18)25-26(24-21(33-25)9-14-32-28(24)37)34-22-6-4-5-20(30)27(22)38-2/h3-6,8,13,17,33-34H,1,9,11-12,14-16H2,2H3,(H,32,37)(H,35,36).

What are the key properties of N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide?

N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide has a molecular weight of 546.03 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 163223977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).