N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

C23H23N3O2S — CID 42591252

IUPACN-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)CCCc1cccs1)CC2)c1ccccn1
InChIInChI=1S/C23H23N3O2S/c27-22(8-3-5-20-6-4-14-29-20)26-13-11-17-9-10-19(15-18(17)16-26)25-23(28)21-7-1-2-12-24-21/h1-2,4,6-7,9-10,12,14-15H,3,5,8,11,13,16H2,(H,25,28)
InChIKeyMHRXZSWCYUNRDE-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.30
Rot. Bonds6

About N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (PubChem CID 42591252) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
PubChem CID42591252
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)CCCc1cccs1)CC2)c1ccccn1
InChIInChI=1S/C23H23N3O2S/c27-22(8-3-5-20-6-4-14-29-20)26-13-11-17-9-10-19(15-18(17)16-26)25-23(28)21-7-1-2-12-24-21/h1-2,4,6-7,9-10,12,14-15H,3,5,8,11,13,16H2,(H,25,28)
InChIKeyMHRXZSWCYUNRDE-UHFFFAOYSA-N
XLogP4.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (CID 42591252) is N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)CCCc1cccs1)CC2)c1ccccn1.
What is the InChIKey of N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The InChIKey is MHRXZSWCYUNRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-22(8-3-5-20-6-4-14-29-20)26-13-11-17-9-10-19(15-18(17)16-26)25-23(28)21-7-1-2-12-24-21/h1-2,4,6-7,9-10,12,14-15H,3,5,8,11,13,16H2,(H,25,28).
What are the key properties of N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 42591252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).