N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide

C20H20N4O2 — CID 142448172

IUPACN-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1c(-c2cc(N)c3cnc(NC(=O)C4CC4)cc3c2)c(CO)c2n1C2
InChIInChI=1S/C20H20N4O2/c1-10-19(15(9-25)17-8-24(10)17)13-4-12-6-18(23-20(26)11-2-3-11)22-7-14(12)16(21)5-13/h4-7,11,25H,2-3,8-9,21H2,1H3,(H,22,23,26)
InChIKeyHEJAUPWAUJPBQB-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.80
Rot. Bonds4

About N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 142448172) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID142448172
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1c(-c2cc(N)c3cnc(NC(=O)C4CC4)cc3c2)c(CO)c2n1C2
InChIInChI=1S/C20H20N4O2/c1-10-19(15(9-25)17-8-24(10)17)13-4-12-6-18(23-20(26)11-2-3-11)22-7-14(12)16(21)5-13/h4-7,11,25H,2-3,8-9,21H2,1H3,(H,22,23,26)
InChIKeyHEJAUPWAUJPBQB-UHFFFAOYSA-N
XLogP2.80
TPSA93.17 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 ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[8-amino-6-(5-propan-2-yl-1H-pyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448011
N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448132
trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921224
N-[8-amino-6-(2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 135342445
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559188
N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115252
N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 129169972
N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342493
cis-(1R,2R)-N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343613
N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 142447326
4-amino-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]cyclohexane-1-carboxamide
CID 138587611

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 142448172) is N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1c(-c2cc(N)c3cnc(NC(=O)C4CC4)cc3c2)c(CO)c2n1C2.
What is the InChIKey of N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is HEJAUPWAUJPBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-10-19(15(9-25)17-8-24(10)17)13-4-12-6-18(23-20(26)11-2-3-11)22-7-14(12)16(21)5-13/h4-7,11,25H,2-3,8-9,21H2,1H3,(H,22,23,26).
What are the key properties of N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142448172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).