(3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide

C₂₅H₂₆N₄O₃ — CID 71115889

About (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide

(3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 71115889) has the molecular formula C₂₅H₂₆N₄O₃ and a molecular weight of 430.51 g/mol. Its IUPAC name is (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide
• PubChem CID: 71115889
• Molecular Formula: C₂₅H₂₆N₄O₃
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
• InChI: InChI=1S/C25H26N4O3/c1-15-2-7-20(27-25(32)29-9-8-21(30)14-29)12-22(15)18-6-5-17-11-23(26-13-19(17)10-18)28-24(31)16-3-4-16/h2,5-7,10-13,16,21,30H,3-4,8-9,14H2,1H3,(H,27,32)(H,26,28,31)/t21-/m1/s1
• InChIKey: BUSXOZOSXGTNSE-OAQYLSRUSA-N
• XLogP: 4.16
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide?

The IUPAC name of (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide (CID 71115889) is (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.

What is the InChIKey of (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide?

The InChIKey is BUSXOZOSXGTNSE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15-2-7-20(27-25(32)29-9-8-21(30)14-29)12-22(15)18-6-5-17-11-23(26-13-19(17)10-18)28-24(31)16-3-4-16/h2,5-7,10-13,16,21,30H,3-4,8-9,14H2,1H3,(H,27,32)(H,26,28,31)/t21-/m1/s1.

What are the key properties of (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide?

(3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 71115889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71115889 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.