tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate

C24H31ClN2O3 — CID 71118498

IUPACtert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate
SMILESCOc1ccc2ncc(Cl)c(CC=CC3CCC(NC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C24H31ClN2O3/c1-24(2,3)30-23(28)27-17-10-8-16(9-11-17)6-5-7-19-20-14-18(29-4)12-13-22(20)26-15-21(19)25/h5-6,12-17H,7-11H2,1-4H3,(H,27,28)
InChIKeyNOMIOJYNAWXKMT-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.08
Rot. Bonds5

About tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate

tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate (PubChem CID 71118498) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate
PubChem CID71118498
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Nametert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate
SMILESCOc1ccc2ncc(Cl)c(CC=CC3CCC(NC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C24H31ClN2O3/c1-24(2,3)30-23(28)27-17-10-8-16(9-11-17)6-5-7-19-20-14-18(29-4)12-13-22(20)26-15-21(19)25/h5-6,12-17H,7-11H2,1-4H3,(H,27,28)
InChIKeyNOMIOJYNAWXKMT-UHFFFAOYSA-N
XLogP6.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
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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Related Compounds

tert-butyl N-[4-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]cyclohexyl]carbamate
CID 86730705
tert-butyl N-[4-[(1S)-1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]carbamate
CID 68631993
tert-butyl N-[1-(3-chloroquinolin-4-yl)piperidin-4-yl]carbamate
CID 139326760
2-[(3-chloro-6-methoxyquinolin-4-yl)-methylamino]-N-cyclopropylacetamide
CID 138052900
tert-butyl N-[4-[(E)-2-(6-methoxyquinolin-5-yl)ethenyl]cyclohexyl]carbamate
CID 68617905
tert-butyl N-[4-[2-(6-methoxyquinolin-5-yl)ethenyl]cyclohexyl]carbamate
CID 68617908
tert-butyl N-[4-[2-(3-methoxyquinoxalin-5-yl)ethenyl]cyclohexyl]carbamate
CID 68618535
tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate
CID 67366628
tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69470603
tert-butyl N-[(1S,3S)-3-[(6-methoxy-4-methylquinolin-2-yl)amino]cyclopentyl]carbamate
CID 86608909
tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193257
tert-butyl N-[[4-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]morpholin-2-yl]methyl]carbamate
CID 69441975

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate (CID 71118498) is tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate is COc1ccc2ncc(Cl)c(CC=CC3CCC(NC(=O)OC(C)(C)C)CC3)c2c1.
What is the InChIKey of tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate?
The InChIKey is NOMIOJYNAWXKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-24(2,3)30-23(28)27-17-10-8-16(9-11-17)6-5-7-19-20-14-18(29-4)12-13-22(20)26-15-21(19)25/h5-6,12-17H,7-11H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate?
tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate has a molecular weight of 430.98 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate is sourced from PubChem (CID 71118498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).