2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide

C30H39N3O3 — CID 69270959

IUPAC2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide
SMILESNC(=O)C(CC1CCCCC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C30H39N3O3/c31-28(35)26(14-19-5-2-1-3-6-19)33-10-9-23-24(29(33)36)7-4-8-25(23)32-27(34)18-30-15-20-11-21(16-30)13-22(12-20)17-30/h4,7-10,19-22,26H,1-3,5-6,11-18H2,(H2,31,35)(H,32,34)
InChIKeyVKOLDMVTJMKQHF-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.54
Rot. Bonds7

About 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide

2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide (PubChem CID 69270959) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide
PubChem CID69270959
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide
SMILESNC(=O)C(CC1CCCCC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C30H39N3O3/c31-28(35)26(14-19-5-2-1-3-6-19)33-10-9-23-24(29(33)36)7-4-8-25(23)32-27(34)18-30-15-20-11-21(16-30)13-22(12-20)17-30/h4,7-10,19-22,26H,1-3,5-6,11-18H2,(H2,31,35)(H,32,34)
InChIKeyVKOLDMVTJMKQHF-UHFFFAOYSA-N
XLogP5.54
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
(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-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide
CID 25063414
2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 25063840
2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24895027
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 25063660
(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
(3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide
CID 143544557
2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine
CID 158222665
N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063495

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide?
The IUPAC name of 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide (CID 69270959) is 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide.
What is the SMILES notation for 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide?
The canonical SMILES for 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide is NC(=O)C(CC1CCCCC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.
What is the InChIKey of 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide?
The InChIKey is VKOLDMVTJMKQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c31-28(35)26(14-19-5-2-1-3-6-19)33-10-9-23-24(29(33)36)7-4-8-25(23)32-27(34)18-30-15-20-11-21(16-30)13-22(12-20)17-30/h4,7-10,19-22,26H,1-3,5-6,11-18H2,(H2,31,35)(H,32,34).
What are the key properties of 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide?
2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide has a molecular weight of 489.66 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide is sourced from PubChem (CID 69270959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).