N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide

C20H22N4O3 — CID 166310731

IUPACN-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide
SMILESCOc1ccc2cnc(C(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)cc2c1
InChIInChI=1S/C20H22N4O3/c1-27-16-4-3-14-11-21-18(10-15(14)9-16)20(26)23-17-7-13(8-19(17)25)12-24-6-2-5-22-24/h2-6,9-11,13,17,19,25H,7-8,12H2,1H3,(H,23,26)/t13?,17-,19-/m1/s1
InChIKeySZGAYETZZZFFDJ-BSTPMOINSA-N
MW366.42 g/mol
LogP2.01
Rot. Bonds5

About N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide

N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide (PubChem CID 166310731) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide
PubChem CID166310731
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide
SMILESCOc1ccc2cnc(C(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)cc2c1
InChIInChI=1S/C20H22N4O3/c1-27-16-4-3-14-11-21-18(10-15(14)9-16)20(26)23-17-7-13(8-19(17)25)12-24-6-2-5-22-24/h2-6,9-11,13,17,19,25H,7-8,12H2,1H3,(H,23,26)/t13?,17-,19-/m1/s1
InChIKeySZGAYETZZZFFDJ-BSTPMOINSA-N
XLogP2.01
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide?
The IUPAC name of N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide (CID 166310731) is N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide is COc1ccc2cnc(C(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)cc2c1.
What is the InChIKey of N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide?
The InChIKey is SZGAYETZZZFFDJ-BSTPMOINSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-16-4-3-14-11-21-18(10-15(14)9-16)20(26)23-17-7-13(8-19(17)25)12-24-6-2-5-22-24/h2-6,9-11,13,17,19,25H,7-8,12H2,1H3,(H,23,26)/t13?,17-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide?
N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 166310731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).