2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one

C29H26N6O3 — CID 138524565

IUPAC2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
SMILESCC(C)n1cnnc1-c1cccc(Nc2cccc3oc(C(=O)N4CCc5ccccc5C4)cc(=O)c23)n1
InChIInChI=1S/C29H26N6O3/c1-18(2)35-17-30-33-28(35)22-10-6-12-26(32-22)31-21-9-5-11-24-27(21)23(36)15-25(38-24)29(37)34-14-13-19-7-3-4-8-20(19)16-34/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,31,32)
InChIKeyPQVXINRURWVDSZ-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.97
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one

2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one (PubChem CID 138524565) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
PubChem CID138524565
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
SMILESCC(C)n1cnnc1-c1cccc(Nc2cccc3oc(C(=O)N4CCc5ccccc5C4)cc(=O)c23)n1
InChIInChI=1S/C29H26N6O3/c1-18(2)35-17-30-33-28(35)22-10-6-12-26(32-22)31-21-9-5-11-24-27(21)23(36)15-25(38-24)29(37)34-14-13-19-7-3-4-8-20(19)16-34/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,31,32)
InChIKeyPQVXINRURWVDSZ-UHFFFAOYSA-N
XLogP4.97
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methylpiperazine-1-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524659
2-(morpholine-4-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524584
2-(3-aminopyrrolidine-1-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524656
2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524585
2-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinolin-4-one
CID 138524794
methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate
CID 138524624
8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 157342036
N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide
CID 138524558
7-[[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]-2-methyl-3H-isoindol-1-one
CID 138524606
5-amino-3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-1-carboxamide
CID 151285009
3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone
CID 49014027
1-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-N-pyridazin-3-ylbenzene-1,3-dicarboxamide
CID 153449802

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one (CID 138524565) is 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one is CC(C)n1cnnc1-c1cccc(Nc2cccc3oc(C(=O)N4CCc5ccccc5C4)cc(=O)c23)n1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one?
The InChIKey is PQVXINRURWVDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-18(2)35-17-30-33-28(35)22-10-6-12-26(32-22)31-21-9-5-11-24-27(21)23(36)15-25(38-24)29(37)34-14-13-19-7-3-4-8-20(19)16-34/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,31,32).
What are the key properties of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one?
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one has a molecular weight of 506.57 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one is sourced from PubChem (CID 138524565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).