N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C29H26N4O3S — CID 24960670

IUPACN-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4nc5ccccc5s4)C3)c2cc1OC
InChIInChI=1S/C29H26N4O3S/c1-35-25-14-22-19(10-12-30-24(22)15-26(25)36-2)17-33-13-11-20-18(16-33)6-5-7-21(20)28(34)32-29-31-23-8-3-4-9-27(23)37-29/h3-10,12,14-15H,11,13,16-17H2,1-2H3,(H,31,32,34)
InChIKeyLAQGUVOTRDUNDS-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.67
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 24960670) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID24960670
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4nc5ccccc5s4)C3)c2cc1OC
InChIInChI=1S/C29H26N4O3S/c1-35-25-14-22-19(10-12-30-24(22)15-26(25)36-2)17-33-13-11-20-18(16-33)6-5-7-21(20)28(34)32-29-31-23-8-3-4-9-27(23)37-29/h3-10,12,14-15H,11,13,16-17H2,1-2H3,(H,31,32,34)
InChIKeyLAQGUVOTRDUNDS-UHFFFAOYSA-N
XLogP5.67
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 24960670) is N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4nc5ccccc5s4)C3)c2cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is LAQGUVOTRDUNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-35-25-14-22-19(10-12-30-24(22)15-26(25)36-2)17-33-13-11-20-18(16-33)6-5-7-21(20)28(34)32-29-31-23-8-3-4-9-27(23)37-29/h3-10,12,14-15H,11,13,16-17H2,1-2H3,(H,31,32,34).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 24960670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).