N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C26H24IN5O2S — CID 163557906

IUPACN-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(CI)CC2)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)s2)c1
InChIInChI=1S/C26H24IN5O2S/c27-16-32-9-8-18-4-5-22(11-20(18)15-32)31-25(33)19-3-1-2-17(10-19)12-28-26(34)24-7-6-23(35-24)21-13-29-30-14-21/h1-7,10-11,13-14H,8-9,12,15-16H2,(H,28,34)(H,29,30)(H,31,33)
InChIKeyFORKBQBQWHBPHJ-UHFFFAOYSA-N
MW597.48 g/mol
LogP5.07
Rot. Bonds7

About N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 163557906) has the molecular formula C26H24IN5O2S and a molecular weight of 597.48 g/mol. Its IUPAC name is N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID163557906
Molecular FormulaC26H24IN5O2S
Molecular Weight597.48 g/mol
Exact Mass597.07
IUPAC NameN-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(CI)CC2)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)s2)c1
InChIInChI=1S/C26H24IN5O2S/c27-16-32-9-8-18-4-5-22(11-20(18)15-32)31-25(33)19-3-1-2-17(10-19)12-28-26(34)24-7-6-23(35-24)21-13-29-30-14-21/h1-7,10-11,13-14H,8-9,12,15-16H2,(H,28,34)(H,29,30)(H,31,33)
InChIKeyFORKBQBQWHBPHJ-UHFFFAOYSA-N
XLogP5.07
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.48
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056114
N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056115
4-methoxy-3-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190836
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56601143
3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190879
N-[(3-carbamoylphenyl)methyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 123882296
3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 88560507
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide
CID 123480597
5-(4-chlorophenyl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 55724024
N-[(3-carbamoylphenyl)methyl]-5-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 52680419
5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide
CID 58924532
N-[(3-bromophenyl)methyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 11610434

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 163557906) is N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is O=C(Nc1ccc2c(c1)CN(CI)CC2)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)s2)c1.
What is the InChIKey of N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is FORKBQBQWHBPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN5O2S/c27-16-32-9-8-18-4-5-22(11-20(18)15-32)31-25(33)19-3-1-2-17(10-19)12-28-26(34)24-7-6-23(35-24)21-13-29-30-14-21/h1-7,10-11,13-14H,8-9,12,15-16H2,(H,28,34)(H,29,30)(H,31,33).
What are the key properties of N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 597.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 163557906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).