N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide

C28H38ClN3O5 — CID 170538441

About N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide

N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide (PubChem CID 170538441) has the molecular formula C28H38ClN3O5 and a molecular weight of 532.08 g/mol. Its IUPAC name is N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide
• PubChem CID: 170538441
• Molecular Formula: C28H38ClN3O5
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide
• SMILES: CC(C)OC1CCC(C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5O)CC4)c(Cl)cc3cn2)OC1
• InChI: InChI=1S/C28H38ClN3O5/c1-17(2)37-21-4-5-24(36-14-21)27(34)31-26-12-19-10-22(23(29)11-20(19)13-30-26)18-6-8-32(9-7-18)28(3)16-35-15-25(28)33/h10-13,17-18,21,24-25,33H,4-9,14-16H2,1-3H3,(H,30,31,34)/t21?,24?,25-,28+/m0/s1
• InChIKey: WWFQSPKLEMGNEF-SYFGEMJUSA-N
• XLogP: 4.13
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide?

The IUPAC name of N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide (CID 170538441) is N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide.

What is the SMILES notation for N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide?

The canonical SMILES for N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide is CC(C)OC1CCC(C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5O)CC4)c(Cl)cc3cn2)OC1.

What is the InChIKey of N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide?

The InChIKey is WWFQSPKLEMGNEF-SYFGEMJUSA-N. The full InChI is InChI=1S/C28H38ClN3O5/c1-17(2)37-21-4-5-24(36-14-21)27(34)31-26-12-19-10-22(23(29)11-20(19)13-30-26)18-6-8-32(9-7-18)28(3)16-35-15-25(28)33/h10-13,17-18,21,24-25,33H,4-9,14-16H2,1-3H3,(H,30,31,34)/t21?,24?,25-,28+/m0/s1.

What are the key properties of N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide?

N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide has a molecular weight of 532.08 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide is sourced from PubChem (CID 170538441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).