(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

C21H27N3O4 — CID 16742579

IUPAC(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(NC(=O)CC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-14(19(22)26)24-12-9-15-16(20(24)27)7-6-8-17(15)23-18(25)13-21(28)10-4-2-3-5-11-21/h6-9,12,14,28H,2-5,10-11,13H2,1H3,(H2,22,26)(H,23,25)/t14-/m1/s1
InChIKeyCUECGNNOGCISGH-CQSZACIVSA-N
MW385.46 g/mol
LogP2.46
Rot. Bonds5

About (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 16742579) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID16742579
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(NC(=O)CC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-14(19(22)26)24-12-9-15-16(20(24)27)7-6-8-17(15)23-18(25)13-21(28)10-4-2-3-5-11-21/h6-9,12,14,28H,2-5,10-11,13H2,1H3,(H2,22,26)(H,23,25)/t14-/m1/s1
InChIKeyCUECGNNOGCISGH-CQSZACIVSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
(2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide
CID 58270415
2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 67087960
(2R)-2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515908
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 24895050
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide
CID 24895047
2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide
CID 69270959
2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
CID 69325971
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-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804717

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 16742579) is (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is C[C@H](C(N)=O)n1ccc2c(NC(=O)CC3(O)CCCCCC3)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is CUECGNNOGCISGH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(19(22)26)24-12-9-15-16(20(24)27)7-6-8-17(15)23-18(25)13-21(28)10-4-2-3-5-11-21/h6-9,12,14,28H,2-5,10-11,13H2,1H3,(H2,22,26)(H,23,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 385.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 16742579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).