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

C24H29N3O3 — CID 24895029

IUPAC(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C24H29N3O3/c1-14(22(25)29)27-6-5-18-19(23(27)30)3-2-4-20(18)26-21(28)13-24-10-15-7-16(11-24)9-17(8-15)12-24/h2-6,14-17H,7-13H2,1H3,(H2,25,29)(H,26,28)/t14-,15?,16?,17?,24?/m0/s1
InChIKeyVMCWZFHMQRDXJC-IOAHRDFVSA-N
MW407.51 g/mol
LogP3.59
Rot. Bonds5

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

(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 24895029) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID24895029
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C24H29N3O3/c1-14(22(25)29)27-6-5-18-19(23(27)30)3-2-4-20(18)26-21(28)13-24-10-15-7-16(11-24)9-17(8-15)12-24/h2-6,14-17H,7-13H2,1H3,(H2,25,29)(H,26,28)/t14-,15?,16?,17?,24?/m0/s1
InChIKeyVMCWZFHMQRDXJC-IOAHRDFVSA-N
XLogP3.59
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 24895050
(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
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide
CID 25063414
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide;(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)-N-cyclopropylpropanamide;(2R)-N-cyclopropyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanoic acid
CID 162012537
2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 25063840
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
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 25063660
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 24895029) is (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is C[C@@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.
What is the InChIKey of (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is VMCWZFHMQRDXJC-IOAHRDFVSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-14(22(25)29)27-6-5-18-19(23(27)30)3-2-4-20(18)26-21(28)13-24-10-15-7-16(11-24)9-17(8-15)12-24/h2-6,14-17H,7-13H2,1H3,(H2,25,29)(H,26,28)/t14-,15?,16?,17?,24?/m0/s1.
What are the key properties of (2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 407.51 g/mol, XLogP of 3.59, 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]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 24895029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).