(2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide

C22H28N2O4 — CID 58270415

IUPAC(2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C22H28N2O4/c1-15(20(23)26)24-14-10-16-17(7-6-8-18(16)21(24)27)19(25)9-13-22(28)11-4-2-3-5-12-22/h6-8,10,14-15,28H,2-5,9,11-13H2,1H3,(H2,23,26)/t15-/m0/s1
InChIKeyPUPKQZWAQGBTRT-HNNXBMFYSA-N
MW384.48 g/mol
LogP3.10
Rot. Bonds6

About (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide

(2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 58270415) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID58270415
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C22H28N2O4/c1-15(20(23)26)24-14-10-16-17(7-6-8-18(16)21(24)27)19(25)9-13-22(28)11-4-2-3-5-12-22/h6-8,10,14-15,28H,2-5,9,11-13H2,1H3,(H2,23,26)/t15-/m0/s1
InChIKeyPUPKQZWAQGBTRT-HNNXBMFYSA-N
XLogP3.10
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide (CID 58270415) is (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide is C[C@@H](C(N)=O)n1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O.
What is the InChIKey of (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is PUPKQZWAQGBTRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(20(23)26)24-14-10-16-17(7-6-8-18(16)21(24)27)19(25)9-13-22(28)11-4-2-3-5-12-22/h6-8,10,14-15,28H,2-5,9,11-13H2,1H3,(H2,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide?
(2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 384.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 58270415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).