(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

C69H75N11O14 — CID 162012537

IUPAC(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
SMILESC[C@H](C(=O)NC1CC1)n1ccc2c(N)cccc2c1=O.C[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.C[C@H](C(=O)NC1CC1)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@H](C(=O)O)n1ccc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C27H33N3O3.C15H15N3O4.C15H17N3O2.C12H10N2O5/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;1-9(14(19)16-10-5-6-10)17-8-7-11-12(15(17)20)3-2-4-13(11)18(21)22;1-9(14(19)17-10-5-6-10)18-8-7-11-12(15(18)20)3-2-4-13(11)16;1-7(12(16)17)13-6-5-8-9(11(13)15)3-2-4-10(8)14(18)19/h2-4,7-8,16-20H,5-6,9-15H2,1H3,(H,28,32)(H,29,31);2-4,7-10H,5-6H2,1H3,(H,16,19);2-4,7-10H,5-6,16H2,1H3,(H,17,19);2-7H,1H3,(H,16,17)/t16-,17?,18?,19?,27?;2*9-;7-/m1111/s1
InChIKeyYTQYAHBJWGFHJK-GBXUNHCGSA-N
MW1282.42 g/mol
LogP9.11
Rot. Bonds16

About (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

(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 (PubChem CID 162012537) has the molecular formula C69H75N11O14 and a molecular weight of 1282.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162012537
Molecular FormulaC69H75N11O14
Molecular Weight1282.42 g/mol
Exact Mass1281.55
IUPAC Name(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
SMILESC[C@H](C(=O)NC1CC1)n1ccc2c(N)cccc2c1=O.C[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.C[C@H](C(=O)NC1CC1)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@H](C(=O)O)n1ccc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C27H33N3O3.C15H15N3O4.C15H17N3O2.C12H10N2O5/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;1-9(14(19)16-10-5-6-10)17-8-7-11-12(15(17)20)3-2-4-13(11)18(21)22;1-9(14(19)17-10-5-6-10)18-8-7-11-12(15(18)20)3-2-4-13(11)16;1-7(12(16)17)13-6-5-8-9(11(13)15)3-2-4-10(8)14(18)19/h2-4,7-8,16-20H,5-6,9-15H2,1H3,(H,28,32)(H,29,31);2-4,7-10H,5-6H2,1H3,(H,16,19);2-4,7-10H,5-6,16H2,1H3,(H,17,19);2-7H,1H3,(H,16,17)/t16-,17?,18?,19?,27?;2*9-;7-/m1111/s1
InChIKeyYTQYAHBJWGFHJK-GBXUNHCGSA-N
XLogP9.11
TPSA354.00 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.42
LogP ≤ 59.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)NC1CC1)n1ccc2c(N)cccc2c1=O.C[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.C[C@H](C(=O)NC1CC1)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@H](C(=O)O)n1ccc2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of (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?
The InChIKey is YTQYAHBJWGFHJK-GBXUNHCGSA-N. The full InChI is InChI=1S/C27H33N3O3.C15H15N3O4.C15H17N3O2.C12H10N2O5/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;1-9(14(19)16-10-5-6-10)17-8-7-11-12(15(17)20)3-2-4-13(11)18(21)22;1-9(14(19)17-10-5-6-10)18-8-7-11-12(15(18)20)3-2-4-13(11)16;1-7(12(16)17)13-6-5-8-9(11(13)15)3-2-4-10(8)14(18)19/h2-4,7-8,16-20H,5-6,9-15H2,1H3,(H,28,32)(H,29,31);2-4,7-10H,5-6H2,1H3,(H,16,19);2-4,7-10H,5-6,16H2,1H3,(H,17,19);2-7H,1H3,(H,16,17)/t16-,17?,18?,19?,27?;2*9-;7-/m1111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1282.42 g/mol, XLogP of 9.11, 16 rotatable bonds, 6 hydrogen bond donors, and 18 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;(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 is sourced from PubChem (CID 162012537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).