2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide

C21H27N3O3 — CID 24804717

IUPAC2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
SMILESC[C@H](C(N)=O)n1ccc2c(C(=O)NCC3CCCCCC3)cccc2c1=O
InChIInChI=1S/C21H27N3O3/c1-14(19(22)25)24-12-11-16-17(9-6-10-18(16)21(24)27)20(26)23-13-15-7-4-2-3-5-8-15/h6,9-12,14-15H,2-5,7-8,13H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1
InChIKeyIIKKLGKXJOJTSS-CQSZACIVSA-N
MW369.47 g/mol
LogP2.75
Rot. Bonds5

About 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide

2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide (PubChem CID 24804717) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
PubChem CID24804717
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
SMILESC[C@H](C(N)=O)n1ccc2c(C(=O)NCC3CCCCCC3)cccc2c1=O
InChIInChI=1S/C21H27N3O3/c1-14(19(22)25)24-12-11-16-17(9-6-10-18(16)21(24)27)20(26)23-13-15-7-4-2-3-5-8-15/h6,9-12,14-15H,2-5,7-8,13H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1
InChIKeyIIKKLGKXJOJTSS-CQSZACIVSA-N
XLogP2.75
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide with MolForge

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Related Compounds

2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804718
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide
CID 24804716
2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
CID 69325971
2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
CID 67202881
3-amino-N-(cyclopentylmethyl)-2-methoxybenzamide
CID 113386375
N-(cyclohexylmethyl)-2,3-dihydroxybenzamide
CID 56679854
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
N-(cyclohexylmethyl)-3-hydroxy-2-methylbenzamide
CID 82826551
2-amino-N-(cyclohexylmethyl)benzamide
CID 43215482
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
7-chloro-N-(cycloheptylmethyl)-1-methylindole-3-carboxamide
CID 58011401
2,3-dichloro-N-(cyclohexylmethyl)benzamide
CID 23019884

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide (CID 24804717) is 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide is C[C@H](C(N)=O)n1ccc2c(C(=O)NCC3CCCCCC3)cccc2c1=O.
What is the InChIKey of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide?
The InChIKey is IIKKLGKXJOJTSS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14(19(22)25)24-12-11-16-17(9-6-10-18(16)21(24)27)20(26)23-13-15-7-4-2-3-5-8-15/h6,9-12,14-15H,2-5,7-8,13H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide?
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 24804717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).