(1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide

C26H32ClN3O4 — CID 172536468

About (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide

(1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 172536468) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

• Compound Name: (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide
• PubChem CID: 172536468
• Molecular Formula: C26H32ClN3O4
• Molecular Weight: 486.01 g/mol
• Exact Mass: 485.21
• IUPAC Name: (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide
• SMILES: C[C@]1(N2CCC(c3cc4cc(NC(=O)[C@@H]5[C@@H]6CCCO[C@@H]65)ncc4cc3Cl)CC2)COC[C@H]1O
• InChI: InChI=1S/C26H32ClN3O4/c1-26(14-33-13-21(26)31)30-6-4-15(5-7-30)19-9-16-11-22(28-12-17(16)10-20(19)27)29-25(32)23-18-3-2-8-34-24(18)23/h9-12,15,18,21,23-24,31H,2-8,13-14H2,1H3,(H,28,29,32)/t18-,21+,23+,24-,26-/m0/s1
• InChIKey: WMIGVGILZQJZSA-VMRPVZHISA-N
• XLogP: 3.58
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.01
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide?

The IUPAC name of (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide (CID 172536468) is (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide.

What is the SMILES notation for (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide?

The canonical SMILES for (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide is C[C@]1(N2CCC(c3cc4cc(NC(=O)[C@@H]5[C@@H]6CCCO[C@@H]65)ncc4cc3Cl)CC2)COC[C@H]1O.

What is the InChIKey of (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide?

The InChIKey is WMIGVGILZQJZSA-VMRPVZHISA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-26(14-33-13-21(26)31)30-6-4-15(5-7-30)19-9-16-11-22(28-12-17(16)10-20(19)27)29-25(32)23-18-3-2-8-34-24(18)23/h9-12,15,18,21,23-24,31H,2-8,13-14H2,1H3,(H,28,29,32)/t18-,21+,23+,24-,26-/m0/s1.

What are the key properties of (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide?

(1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 486.01 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 172536468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).