1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide

C29H37BrN4O3 — CID 171832946

About 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide

1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide (PubChem CID 171832946) has the molecular formula C29H37BrN4O3 and a molecular weight of 569.54 g/mol. Its IUPAC name is 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 171832946
• Molecular Formula: C29H37BrN4O3
• Molecular Weight: 569.54 g/mol
• Exact Mass: 568.20
• IUPAC Name: 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide
• SMILES: C=C(C1CC1)C(CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)C1(n2c(Br)cccc2=O)CC1
• InChI: InChI=1S/C29H37BrN4O3/c1-20(21-10-11-21)24(33-28(36)29(15-16-29)34-25(30)8-4-9-26(34)35)14-19-37-18-3-2-7-23-13-12-22-6-5-17-31-27(22)32-23/h4,8-9,12-13,21,24H,1-3,5-7,10-11,14-19H2,(H,31,32)(H,33,36)
• InChIKey: JEJIWHWMFXDGEE-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide (CID 171832946) is 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide is C=C(C1CC1)C(CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)C1(n2c(Br)cccc2=O)CC1.

What is the InChIKey of 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide?

The InChIKey is JEJIWHWMFXDGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN4O3/c1-20(21-10-11-21)24(33-28(36)29(15-16-29)34-25(30)8-4-9-26(34)35)14-19-37-18-3-2-7-23-13-12-22-6-5-17-31-27(22)32-23/h4,8-9,12-13,21,24H,1-3,5-7,10-11,14-19H2,(H,31,32)(H,33,36).

What are the key properties of 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide?

1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide has a molecular weight of 569.54 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-6-oxo-1-pyridinyl)-N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171832946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).