tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate

C21H28ClN3O3 — CID 178016977

IUPACtert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)C1CCC(c2nccc3cnc(Cl)cc23)CC1
InChIInChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(27)25(10-11-26)16-6-4-14(5-7-16)19-17-12-18(22)24-13-15(17)8-9-23-19/h8-9,12-14,16,26H,4-7,10-11H2,1-3H3
InChIKeyXLANGQOYCYRKIR-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 178016977) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate
PubChem CID178016977
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nametert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)C1CCC(c2nccc3cnc(Cl)cc23)CC1
InChIInChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(27)25(10-11-26)16-6-4-14(5-7-16)19-17-12-18(22)24-13-15(17)8-9-23-19/h8-9,12-14,16,26H,4-7,10-11H2,1-3H3
InChIKeyXLANGQOYCYRKIR-UHFFFAOYSA-N
XLogP4.54
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
CID 178017165
tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
CID 178017026
tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
CID 67148487
tert-butyl N-cyclopropyl-N-[3-(pyrazine-2-carbonylamino)propyl]carbamate
CID 47058851
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
4-amino-N-cyclopropyl-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 62186526
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
CID 171815520
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246476
tert-butyl N-(2-chloropyrimidin-4-yl)-N-(cyclopropylmethyl)carbamate
CID 154776228
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-[3-[(5-cyano-2-pyridinyl)amino]propyl]-N-cyclopropylcarbamate
CID 60502996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate (CID 178016977) is tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)C1CCC(c2nccc3cnc(Cl)cc23)CC1.
What is the InChIKey of tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is XLANGQOYCYRKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(27)25(10-11-26)16-6-4-14(5-7-16)19-17-12-18(22)24-13-15(17)8-9-23-19/h8-9,12-14,16,26H,4-7,10-11H2,1-3H3.
What are the key properties of tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 405.93 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 178016977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).