[5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate

C28H37N3O2 — CID 91176924

IUPAC[5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate
SMILESC=CCN(C)Cc1ccc(OC(=O)NC23CC4CCC(C)(CC(C)(C4)C2)C3)c2ncccc12
InChIInChI=1S/C28H37N3O2/c1-5-13-31(4)16-21-8-9-23(24-22(21)7-6-12-29-24)33-25(32)30-28-15-20-10-11-26(2,18-28)17-27(3,14-20)19-28/h5-9,12,20H,1,10-11,13-19H2,2-4H3,(H,30,32)
InChIKeyVUZUZXMZRCXEJQ-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.08
Rot. Bonds6

About [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate

[5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate (PubChem CID 91176924) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate.

Molecular Properties

Compound Name[5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate
PubChem CID91176924
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name[5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate
SMILESC=CCN(C)Cc1ccc(OC(=O)NC23CC4CCC(C)(CC(C)(C4)C2)C3)c2ncccc12
InChIInChI=1S/C28H37N3O2/c1-5-13-31(4)16-21-8-9-23(24-22(21)7-6-12-29-24)33-25(32)30-28-15-20-10-11-26(2,18-28)17-27(3,14-20)19-28/h5-9,12,20H,1,10-11,13-19H2,2-4H3,(H,30,32)
InChIKeyVUZUZXMZRCXEJQ-UHFFFAOYSA-N
XLogP6.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate?
The IUPAC name of [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate (CID 91176924) is [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate.
What is the SMILES notation for [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate?
The canonical SMILES for [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate is C=CCN(C)Cc1ccc(OC(=O)NC23CC4CCC(C)(CC(C)(C4)C2)C3)c2ncccc12.
What is the InChIKey of [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate?
The InChIKey is VUZUZXMZRCXEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-5-13-31(4)16-21-8-9-23(24-22(21)7-6-12-29-24)33-25(32)30-28-15-20-10-11-26(2,18-28)17-27(3,14-20)19-28/h5-9,12,20H,1,10-11,13-19H2,2-4H3,(H,30,32).
What are the key properties of [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate?
[5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate has a molecular weight of 447.62 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[methyl(prop-2-enyl)amino]methyl]quinolin-8-yl] N-(3,8-dimethyl-1-tricyclo[4.3.1.13,8]undecanyl)carbamate is sourced from PubChem (CID 91176924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).