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

C21H27N3O4 — CID 24804554

IUPAC2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESC[C@H](C(N)=O)n1ccc2c(C(=O)NCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-14(18(22)25)24-12-9-15-16(7-6-8-17(15)20(24)27)19(26)23-13-21(28)10-4-2-3-5-11-21/h6-9,12,14,28H,2-5,10-11,13H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1
InChIKeySSRZSLOVZJOYDT-CQSZACIVSA-N
MW385.46 g/mol
LogP1.86
Rot. Bonds5

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

2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide (PubChem CID 24804554) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
PubChem CID24804554
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESC[C@H](C(N)=O)n1ccc2c(C(=O)NCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-14(18(22)25)24-12-9-15-16(7-6-8-17(15)20(24)27)19(26)23-13-21(28)10-4-2-3-5-11-21/h6-9,12,14,28H,2-5,10-11,13H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1
InChIKeySSRZSLOVZJOYDT-CQSZACIVSA-N
XLogP1.86
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide (CID 24804554) is 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide is C[C@H](C(N)=O)n1ccc2c(C(=O)NCC3(O)CCCCCC3)cccc2c1=O.
What is the InChIKey of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The InChIKey is SSRZSLOVZJOYDT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(18(22)25)24-12-9-15-16(7-6-8-17(15)20(24)27)19(26)23-13-21(28)10-4-2-3-5-11-21/h6-9,12,14,28H,2-5,10-11,13H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 24804554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).