(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide

C27H33N3O3 — CID 24895047

IUPAC(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide
SMILESC[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C27H33N3O3/c1-16(25(32)28-20-5-6-20)30-8-7-21-22(26(30)33)3-2-4-23(21)29-24(31)15-27-12-17-9-18(13-27)11-19(10-17)14-27/h2-4,7-8,16-20H,5-6,9-15H2,1H3,(H,28,32)(H,29,31)/t16-,17?,18?,19?,27?/m1/s1
InChIKeyZXRZMTKRMFRXCJ-UYTITELCSA-N
MW447.58 g/mol
LogP4.39
Rot. Bonds6

About (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide

(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide (PubChem CID 24895047) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide
PubChem CID24895047
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide
SMILESC[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C27H33N3O3/c1-16(25(32)28-20-5-6-20)30-8-7-21-22(26(30)33)3-2-4-23(21)29-24(31)15-27-12-17-9-18(13-27)11-19(10-17)14-27/h2-4,7-8,16-20H,5-6,9-15H2,1H3,(H,28,32)(H,29,31)/t16-,17?,18?,19?,27?/m1/s1
InChIKeyZXRZMTKRMFRXCJ-UYTITELCSA-N
XLogP4.39
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.39
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
(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]-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-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide
CID 69270959
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
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 25063660
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
2-(1-adamantyl)-N-(2-propan-2-ylphenyl)acetamide
CID 3951233
2-(1-adamantyl)-N-(1-oxo-4-propan-2-ylphthalazin-2-yl)acetamide
CID 53236845
2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate
CID 66648904
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide
CID 59515659

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide?
The IUPAC name of (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide (CID 24895047) is (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide?
The canonical SMILES for (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide is C[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide?
The InChIKey is ZXRZMTKRMFRXCJ-UYTITELCSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-16(25(32)28-20-5-6-20)30-8-7-21-22(26(30)33)3-2-4-23(21)29-24(31)15-27-12-17-9-18(13-27)11-19(10-17)14-27/h2-4,7-8,16-20H,5-6,9-15H2,1H3,(H,28,32)(H,29,31)/t16-,17?,18?,19?,27?/m1/s1.
What are the key properties of (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide?
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide has a molecular weight of 447.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 24895047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).