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

C21H27N3O3 — CID 24804718

IUPAC2-[(2S)-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-/m0/s1
InChIKeyIIKKLGKXJOJTSS-AWEZNQCLSA-N
MW369.47 g/mol
LogP2.75
Rot. Bonds5

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

2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide (PubChem CID 24804718) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
PubChem CID24804718
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[(2S)-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-/m0/s1
InChIKeyIIKKLGKXJOJTSS-AWEZNQCLSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide (CID 24804718) is 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(2S)-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-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide?
The InChIKey is IIKKLGKXJOJTSS-AWEZNQCLSA-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-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide?
2-[(2S)-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-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 24804718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).