(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide

C24H28ClN3O3 — CID 45267983

IUPAC(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2c1=O
InChIInChI=1S/C24H28ClN3O3/c1-13(22(26)30)28-5-4-17-18(23(28)31)2-3-19(25)21(17)27-20(29)12-24-9-14-6-15(10-24)8-16(7-14)11-24/h2-5,13-16H,6-12H2,1H3,(H2,26,30)(H,27,29)/t13-,14?,15?,16?,24?/m0/s1
InChIKeyVAGQFUYFCXXJAL-ZBNOLQPOSA-N
MW441.96 g/mol
LogP4.25
Rot. Bonds5

About (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide

(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 45267983) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide
PubChem CID45267983
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2c1=O
InChIInChI=1S/C24H28ClN3O3/c1-13(22(26)30)28-5-4-17-18(23(28)31)2-3-19(25)21(17)27-20(29)12-24-9-14-6-15(10-24)8-16(7-14)11-24/h2-5,13-16H,6-12H2,1H3,(H2,26,30)(H,27,29)/t13-,14?,15?,16?,24?/m0/s1
InChIKeyVAGQFUYFCXXJAL-ZBNOLQPOSA-N
XLogP4.25
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide (CID 45267983) is (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide is C[C@@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2c1=O.
What is the InChIKey of (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is VAGQFUYFCXXJAL-ZBNOLQPOSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-13(22(26)30)28-5-4-17-18(23(28)31)2-3-19(25)21(17)27-20(29)12-24-9-14-6-15(10-24)8-16(7-14)11-24/h2-5,13-16H,6-12H2,1H3,(H2,26,30)(H,27,29)/t13-,14?,15?,16?,24?/m0/s1.
What are the key properties of (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide?
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 441.96 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 45267983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).