N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide

C26H32N4O3 — CID 95594247

IUPACN-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H32N4O3/c1-19(31)30-17-14-20-8-4-5-9-23(20)24(30)18-25(32)27-21-10-12-22(13-11-21)28-26(33)29-15-6-2-3-7-16-29/h4-5,8-13,24H,2-3,6-7,14-18H2,1H3,(H,27,32)(H,28,33)/t24-/m0/s1
InChIKeyYVHSUZQPLBKWCU-DEOSSOPVSA-N
MW448.57 g/mol
LogP4.57
Rot. Bonds4

About N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide

N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide (PubChem CID 95594247) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide
PubChem CID95594247
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H32N4O3/c1-19(31)30-17-14-20-8-4-5-9-23(20)24(30)18-25(32)27-21-10-12-22(13-11-21)28-26(33)29-15-6-2-3-7-16-29/h4-5,8-13,24H,2-3,6-7,14-18H2,1H3,(H,27,32)(H,28,33)/t24-/m0/s1
InChIKeyYVHSUZQPLBKWCU-DEOSSOPVSA-N
XLogP4.57
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide with MolForge

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 55531968
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 55414196
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 134012716
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid
CID 167907163

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide (CID 95594247) is N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide is CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide?
The InChIKey is YVHSUZQPLBKWCU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19(31)30-17-14-20-8-4-5-9-23(20)24(30)18-25(32)27-21-10-12-22(13-11-21)28-26(33)29-15-6-2-3-7-16-29/h4-5,8-13,24H,2-3,6-7,14-18H2,1H3,(H,27,32)(H,28,33)/t24-/m0/s1.
What are the key properties of N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide?
N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 95594247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).