2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide

C25H33N3O2 — CID 10126846

IUPAC2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide
SMILESCc1ccc2nc(NCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3O2/c1-16-3-5-21-20(4-6-22(27-21)26-7-2-8-29)24(16)28-23(30)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,29H,2,7-15H2,1H3,(H,26,27)(H,28,30)
InChIKeyNUVXHPFJQVXNAT-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.88
Rot. Bonds7

About 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide (PubChem CID 10126846) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide
PubChem CID10126846
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide
SMILESCc1ccc2nc(NCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3O2/c1-16-3-5-21-20(4-6-22(27-21)26-7-2-8-29)24(16)28-23(30)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,29H,2,7-15H2,1H3,(H,26,27)(H,28,30)
InChIKeyNUVXHPFJQVXNAT-UHFFFAOYSA-N
XLogP4.88
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide (CID 10126846) is 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide is Cc1ccc2nc(NCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide?
The InChIKey is NUVXHPFJQVXNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-16-3-5-21-20(4-6-22(27-21)26-7-2-8-29)24(16)28-23(30)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,29H,2,7-15H2,1H3,(H,26,27)(H,28,30).
What are the key properties of 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide has a molecular weight of 407.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide is sourced from PubChem (CID 10126846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).