cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C36H34N10O6 — CID 161414235

About cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 161414235) has the molecular formula C36H34N10O6 and a molecular weight of 702.73 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 161414235
• Molecular Formula: C36H34N10O6
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.27
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CC[C@H](O)C3=O)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CC[C@H](O)C3=O)cc(N)c2cn1
• InChI: InChI=1S/2C18H17N5O3/c2*19-7-10-4-12(10)17(25)22-16-5-9-3-11(6-14(20)13(9)8-21-16)23-2-1-15(24)18(23)26/h2*3,5-6,8,10,12,15,24H,1-2,4,20H2,(H,21,22,25)/t2*10-,12+,15+/m11/s1
• InChIKey: VVWCPXNUMDCMTN-VIXXFPGRSA-N
• XLogP: 2.03
• TPSA: 264.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 161414235) is cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CC[C@H](O)C3=O)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CC[C@H](O)C3=O)cc(N)c2cn1.

What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is VVWCPXNUMDCMTN-VIXXFPGRSA-N. The full InChI is InChI=1S/2C18H17N5O3/c2*19-7-10-4-12(10)17(25)22-16-5-9-3-11(6-14(20)13(9)8-21-16)23-2-1-15(24)18(23)26/h2*3,5-6,8,10,12,15,24H,1-2,4,20H2,(H,21,22,25)/t2*10-,12+,15+/m11/s1.

What are the key properties of cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 702.73 g/mol, XLogP of 2.03, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 161414235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).