[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone

C31H32N4O5S — CID 4987285

IUPAC[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1csc(C3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)n1)CC2
InChIInChI=1S/C31H32N4O5S/c1-38-26-16-24(32-23-7-5-4-6-22(23)26)30(36)34-11-8-19(9-12-34)29-33-25(18-41-29)31(37)35-13-10-20-14-27(39-2)28(40-3)15-21(20)17-35/h4-7,14-16,18-19H,8-13,17H2,1-3H3
InChIKeyRMSHCXQNKCOHRI-UHFFFAOYSA-N
MW572.69 g/mol
LogP4.94
Rot. Bonds6

About [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone

[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone (PubChem CID 4987285) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
PubChem CID4987285
Molecular FormulaC31H32N4O5S
Molecular Weight572.69 g/mol
Exact Mass572.21
IUPAC Name[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1csc(C3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)n1)CC2
InChIInChI=1S/C31H32N4O5S/c1-38-26-16-24(32-23-7-5-4-6-22(23)26)30(36)34-11-8-19(9-12-34)29-33-25(18-41-29)31(37)35-13-10-20-14-27(39-2)28(40-3)15-21(20)17-35/h4-7,14-16,18-19H,8-13,17H2,1-3H3
InChIKeyRMSHCXQNKCOHRI-UHFFFAOYSA-N
XLogP4.94
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3482109
[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 4987132
1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 4989478
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 3860819
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3816873
N'-(4-ethylbenzoyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3863958
N-(3,4-difluorophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5174799
N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23850800
methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 3849804
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 3860822
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3745713
N-[[2-(difluoromethoxy)phenyl]methyl]-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3828877

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone?
The IUPAC name of [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone (CID 4987285) is [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone.
What is the SMILES notation for [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone?
The canonical SMILES for [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1csc(C3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)n1)CC2.
What is the InChIKey of [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone?
The InChIKey is RMSHCXQNKCOHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5S/c1-38-26-16-24(32-23-7-5-4-6-22(23)26)30(36)34-11-8-19(9-12-34)29-33-25(18-41-29)31(37)35-13-10-20-14-27(39-2)28(40-3)15-21(20)17-35/h4-7,14-16,18-19H,8-13,17H2,1-3H3.
What are the key properties of [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone?
[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone has a molecular weight of 572.69 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone is sourced from PubChem (CID 4987285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).