5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide

C22H27ClN4O3 — CID 122555447

About 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide

5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide (PubChem CID 122555447) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
• PubChem CID: 122555447
• Molecular Formula: C22H27ClN4O3
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.18
• IUPAC Name: 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
• SMILES: Nc1c(Cl)cc(C(=O)NCC2C3CNCC32CC2(O)CCOCC2)c2ncccc12
• InChI: InChI=1S/C22H27ClN4O3/c23-17-8-14(19-13(18(17)24)2-1-5-26-19)20(28)27-10-16-15-9-25-12-22(15,16)11-21(29)3-6-30-7-4-21/h1-2,5,8,15-16,25,29H,3-4,6-7,9-12,24H2,(H,27,28)
• InChIKey: HWHYUZVJNFTPLN-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 109.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide?

The IUPAC name of 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide (CID 122555447) is 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide.

What is the SMILES notation for 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide?

The canonical SMILES for 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide is Nc1c(Cl)cc(C(=O)NCC2C3CNCC32CC2(O)CCOCC2)c2ncccc12.

What is the InChIKey of 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide?

The InChIKey is HWHYUZVJNFTPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c23-17-8-14(19-13(18(17)24)2-1-5-26-19)20(28)27-10-16-15-9-25-12-22(15,16)11-21(29)3-6-30-7-4-21/h1-2,5,8,15-16,25,29H,3-4,6-7,9-12,24H2,(H,27,28).

What are the key properties of 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide?

5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide has a molecular weight of 430.94 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 122555447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).