(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C27H32ClN5O — CID 161432540

IUPAC(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1ccc(C(C)n2nnc3ccc(C4=CCN(C(=O)C5(N)CCCCC5)CC4)cc32)c(Cl)c1
InChIInChI=1S/C27H32ClN5O/c1-18-6-8-22(23(28)16-18)19(2)33-25-17-21(7-9-24(25)30-31-33)20-10-14-32(15-11-20)26(34)27(29)12-4-3-5-13-27/h6-10,16-17,19H,3-5,11-15,29H2,1-2H3
InChIKeyWPBBZFQGQRWZCP-UHFFFAOYSA-N
MW478.04 g/mol
LogP5.28
Rot. Bonds4

About (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 161432540) has the molecular formula C27H32ClN5O and a molecular weight of 478.04 g/mol. Its IUPAC name is (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID161432540
Molecular FormulaC27H32ClN5O
Molecular Weight478.04 g/mol
Exact Mass477.23
IUPAC Name(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1ccc(C(C)n2nnc3ccc(C4=CCN(C(=O)C5(N)CCCCC5)CC4)cc32)c(Cl)c1
InChIInChI=1S/C27H32ClN5O/c1-18-6-8-22(23(28)16-18)19(2)33-25-17-21(7-9-24(25)30-31-33)20-10-14-32(15-11-20)26(34)27(29)12-4-3-5-13-27/h6-10,16-17,19H,3-5,11-15,29H2,1-2H3
InChIKeyWPBBZFQGQRWZCP-UHFFFAOYSA-N
XLogP5.28
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone 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 (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 161432540) is (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1ccc(C(C)n2nnc3ccc(C4=CCN(C(=O)C5(N)CCCCC5)CC4)cc32)c(Cl)c1.
What is the InChIKey of (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is WPBBZFQGQRWZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O/c1-18-6-8-22(23(28)16-18)19(2)33-25-17-21(7-9-24(25)30-31-33)20-10-14-32(15-11-20)26(34)27(29)12-4-3-5-13-27/h6-10,16-17,19H,3-5,11-15,29H2,1-2H3.
What are the key properties of (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 478.04 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 161432540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).