[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate

C27H33N3O2 — CID 46861941

IUPAC[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate
SMILESC#CCN(C)Cc1ccc(OC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c2ncccc12
InChIInChI=1S/C27H33N3O2/c1-5-11-30(4)15-20-8-9-22(23-21(20)7-6-10-28-23)32-24(31)29-27-14-19-12-25(2,17-27)16-26(3,13-19)18-27/h1,6-10,19H,11-18H2,2-4H3,(H,29,31)
InChIKeyDNQHATJXXBVTPK-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.14
Rot. Bonds5

About [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate

[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate (PubChem CID 46861941) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate.

Molecular Properties

Compound Name[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate
PubChem CID46861941
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate
SMILESC#CCN(C)Cc1ccc(OC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c2ncccc12
InChIInChI=1S/C27H33N3O2/c1-5-11-30(4)15-20-8-9-22(23-21(20)7-6-10-28-23)32-24(31)29-27-14-19-12-25(2,17-27)16-26(3,13-19)18-27/h1,6-10,19H,11-18H2,2-4H3,(H,29,31)
InChIKeyDNQHATJXXBVTPK-UHFFFAOYSA-N
XLogP5.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate 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 [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate?
The IUPAC name of [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate (CID 46861941) is [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate.
What is the SMILES notation for [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate?
The canonical SMILES for [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate is C#CCN(C)Cc1ccc(OC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c2ncccc12.
What is the InChIKey of [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate?
The InChIKey is DNQHATJXXBVTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-5-11-30(4)15-20-8-9-22(23-21(20)7-6-10-28-23)32-24(31)29-27-14-19-12-25(2,17-27)16-26(3,13-19)18-27/h1,6-10,19H,11-18H2,2-4H3,(H,29,31).
What are the key properties of [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate?
[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate has a molecular weight of 431.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate is sourced from PubChem (CID 46861941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).