N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide

C23H27N5O2 — CID 92635112

IUPACN-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
SMILESCc1cnn(CC(=O)N2CCC[C@H](N(C)C(=O)c3nccc4ccccc34)CC2)c1
InChIInChI=1S/C23H27N5O2/c1-17-14-25-28(15-17)16-21(29)27-12-5-7-19(10-13-27)26(2)23(30)22-20-8-4-3-6-18(20)9-11-24-22/h3-4,6,8-9,11,14-15,19H,5,7,10,12-13,16H2,1-2H3/t19-/m0/s1
InChIKeyWLHYLSRNOIZLHA-IBGZPJMESA-N
MW405.50 g/mol
LogP2.89
Rot. Bonds4

About N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide

N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide (PubChem CID 92635112) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
PubChem CID92635112
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
SMILESCc1cnn(CC(=O)N2CCC[C@H](N(C)C(=O)c3nccc4ccccc34)CC2)c1
InChIInChI=1S/C23H27N5O2/c1-17-14-25-28(15-17)16-21(29)27-12-5-7-19(10-13-27)26(2)23(30)22-20-8-4-3-6-18(20)9-11-24-22/h3-4,6,8-9,11,14-15,19H,5,7,10,12-13,16H2,1-2H3/t19-/m0/s1
InChIKeyWLHYLSRNOIZLHA-IBGZPJMESA-N
XLogP2.89
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
CID 110248538
N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
CID 92635079
2-(4-methylpyrazol-1-yl)-1-[(3R)-3-pyrazin-2-ylpiperidin-1-yl]ethanone
CID 92563712
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 70767388
isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 25296938
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124991508
1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110128457
1-[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124954639
1-[2-(4-methylpyrazol-1-yl)acetyl]piperidine-4-carbohydrazide
CID 55213875
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124943573
2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 56867276

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide (CID 92635112) is N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide is Cc1cnn(CC(=O)N2CCC[C@H](N(C)C(=O)c3nccc4ccccc34)CC2)c1.
What is the InChIKey of N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide?
The InChIKey is WLHYLSRNOIZLHA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-14-25-28(15-17)16-21(29)27-12-5-7-19(10-13-27)26(2)23(30)22-20-8-4-3-6-18(20)9-11-24-22/h3-4,6,8-9,11,14-15,19H,5,7,10,12-13,16H2,1-2H3/t19-/m0/s1.
What are the key properties of N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide?
N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 92635112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).