3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

C29H31N5OS — CID 45164303

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCN(Cc1nc(-c2ccccc2)cs1)C1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1
InChIInChI=1S/C29H31N5OS/c1-32(18-27-30-25(19-36-27)21-9-4-3-5-10-21)23-12-13-26-24(16-23)28(31-33(26)2)29(35)34-15-14-20-8-6-7-11-22(20)17-34/h3-11,19,23H,12-18H2,1-2H3
InChIKeyMJLZXXHPAWRIOD-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.73
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45164303) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45164303
Molecular FormulaC29H31N5OS
Molecular Weight497.67 g/mol
Exact Mass497.22
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCN(Cc1nc(-c2ccccc2)cs1)C1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1
InChIInChI=1S/C29H31N5OS/c1-32(18-27-30-25(19-36-27)21-9-4-3-5-10-21)23-12-13-26-24(16-23)28(31-33(26)2)29(35)34-15-14-20-8-6-7-11-22(20)17-34/h3-11,19,23H,12-18H2,1-2H3
InChIKeyMJLZXXHPAWRIOD-UHFFFAOYSA-N
XLogP4.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone with MolForge

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Related Compounds

[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45165083
azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26145085
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26215160
3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45165339
[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45160032
[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45164183
[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161823
azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162911
N-benzyl-5-hydroxy-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 131952523
[5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45164346
1-(cyclohexylmethyl)-N,N-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159389
N-[5-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-2-yl]acetamide
CID 26219968

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45164303) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is CN(Cc1nc(-c2ccccc2)cs1)C1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is MJLZXXHPAWRIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-32(18-27-30-25(19-36-27)21-9-4-3-5-10-21)23-12-13-26-24(16-23)28(31-33(26)2)29(35)34-15-14-20-8-6-7-11-22(20)17-34/h3-11,19,23H,12-18H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 497.67 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).