cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

C20H20N4O2 — CID 140921647

IUPACcis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CO)cc2c1
InChIInChI=1S/C20H20N4O2/c1-11-2-3-22-8-16(11)12-4-13-7-19(23-9-17(13)18(21)6-12)24-20(26)15-5-14(15)10-25/h2-4,6-9,14-15,25H,5,10,21H2,1H3,(H,23,24,26)/t14-,15+/m1/s1
InChIKeySVQQZHOKZCAEAY-CABCVRRESA-N
MW348.41 g/mol
LogP2.75
Rot. Bonds4

About cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 140921647) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
PubChem CID140921647
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CO)cc2c1
InChIInChI=1S/C20H20N4O2/c1-11-2-3-22-8-16(11)12-4-13-7-19(23-9-17(13)18(21)6-12)24-20(26)15-5-14(15)10-25/h2-4,6-9,14-15,25H,5,10,21H2,1H3,(H,23,24,26)/t14-,15+/m1/s1
InChIKeySVQQZHOKZCAEAY-CABCVRRESA-N
XLogP2.75
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (CID 140921647) is cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CO)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The InChIKey is SVQQZHOKZCAEAY-CABCVRRESA-N. The full InChI is InChI=1S/C20H20N4O2/c1-11-2-3-22-8-16(11)12-4-13-7-19(23-9-17(13)18(21)6-12)24-20(26)15-5-14(15)10-25/h2-4,6-9,14-15,25H,5,10,21H2,1H3,(H,23,24,26)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 140921647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).