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

C18H17N5O3 — CID 140921474

IUPACcis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CC[C@@H](O)C3=O)cc(N)c2cn1
InChIInChI=1S/C18H17N5O3/c19-7-10-4-12(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/h3,5-6,8,10,12,15,24H,1-2,4,20H2,(H,21,22,25)/t10-,12+,15-/m1/s1
InChIKeyPCDQFALZAJPUDH-IFUGULHKSA-N
MW351.37 g/mol
LogP1.01
Rot. Bonds3

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

cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921474) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921474
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CC[C@@H](O)C3=O)cc(N)c2cn1
InChIInChI=1S/C18H17N5O3/c19-7-10-4-12(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/h3,5-6,8,10,12,15,24H,1-2,4,20H2,(H,21,22,25)/t10-,12+,15-/m1/s1
InChIKeyPCDQFALZAJPUDH-IFUGULHKSA-N
XLogP1.01
TPSA132.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921474) is cis-(1S,2S)-N-[8-amino-6-[(3R)-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-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[(3R)-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.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is PCDQFALZAJPUDH-IFUGULHKSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-7-10-4-12(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/h3,5-6,8,10,12,15,24H,1-2,4,20H2,(H,21,22,25)/t10-,12+,15-/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).