4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide

C20H17N5O4 — CID 122427588

IUPAC4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
SMILESCc1nc(C(=O)NCN2N=NCC2=O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C20H17N5O4/c1-12-16-9-14(29-13-5-3-2-4-6-13)7-8-15(16)19(27)18(23-12)20(28)21-11-25-17(26)10-22-24-25/h2-9,27H,10-11H2,1H3,(H,21,28)
InChIKeyVPGMCPGQSCIPTB-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.94
Rot. Bonds5

About 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide

4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide (PubChem CID 122427588) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
PubChem CID122427588
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
SMILESCc1nc(C(=O)NCN2N=NCC2=O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C20H17N5O4/c1-12-16-9-14(29-13-5-3-2-4-6-13)7-8-15(16)19(27)18(23-12)20(28)21-11-25-17(26)10-22-24-25/h2-9,27H,10-11H2,1H3,(H,21,28)
InChIKeyVPGMCPGQSCIPTB-UHFFFAOYSA-N
XLogP2.94
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 156896920
(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 72948837
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 156786200
2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid
CID 147505742
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate
CID 177324264
N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
CID 155032321

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide (CID 122427588) is 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide is Cc1nc(C(=O)NCN2N=NCC2=O)c(O)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide?
The InChIKey is VPGMCPGQSCIPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-12-16-9-14(29-13-5-3-2-4-6-13)7-8-15(16)19(27)18(23-12)20(28)21-11-25-17(26)10-22-24-25/h2-9,27H,10-11H2,1H3,(H,21,28).
What are the key properties of 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide?
4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 122427588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).