(1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C29H38N6O2 — CID 172846620

About (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 172846620) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 172846620
• Molecular Formula: C29H38N6O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.31
• IUPAC Name: (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: CC[C@H]1[C@H](C(=O)Nc2cc3cc(N4CCN([C@@]5(C)CCOC5)CC4)c(C)cc3cn2)[C@H]1c1cnn(C)c1
• InChI: InChI=1S/C29H38N6O2/c1-5-23-26(22-16-31-33(4)17-22)27(23)28(36)32-25-14-20-13-24(19(2)12-21(20)15-30-25)34-7-9-35(10-8-34)29(3)6-11-37-18-29/h12-17,23,26-27H,5-11,18H2,1-4H3,(H,30,32,36)/t23-,26+,27+,29+/m1/s1
• InChIKey: XMXDKUZKFIHLAZ-CDDNLWLVSA-N
• XLogP: 3.96
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 172846620) is (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CC[C@H]1[C@H](C(=O)Nc2cc3cc(N4CCN([C@@]5(C)CCOC5)CC4)c(C)cc3cn2)[C@H]1c1cnn(C)c1.

What is the InChIKey of (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is XMXDKUZKFIHLAZ-CDDNLWLVSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-5-23-26(22-16-31-33(4)17-22)27(23)28(36)32-25-14-20-13-24(19(2)12-21(20)15-30-25)34-7-9-35(10-8-34)29(3)6-11-37-18-29/h12-17,23,26-27H,5-11,18H2,1-4H3,(H,30,32,36)/t23-,26+,27+,29+/m1/s1.

What are the key properties of (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

(1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172846620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).