tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate

C23H32ClN3O4 — CID 131733114

IUPACtert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C#CC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32ClN3O4/c1-22(2,3)30-20(28)26-16-10-7-15(8-11-16)9-12-17-18(24)13-14-25-19(17)27-21(29)31-23(4,5)6/h13-16H,7-8,10-11H2,1-6H3,(H,26,28)(H,25,27,29)
InChIKeyYSINFLYFZKMTQG-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.52
Rot. Bonds2

About tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate

tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate (PubChem CID 131733114) has the molecular formula C23H32ClN3O4 and a molecular weight of 449.98 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate
PubChem CID131733114
Molecular FormulaC23H32ClN3O4
Molecular Weight449.98 g/mol
Exact Mass449.21
IUPAC Nametert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C#CC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32ClN3O4/c1-22(2,3)30-20(28)26-16-10-7-15(8-11-16)9-12-17-18(24)13-14-25-19(17)27-21(29)31-23(4,5)6/h13-16H,7-8,10-11H2,1-6H3,(H,26,28)(H,25,27,29)
InChIKeyYSINFLYFZKMTQG-UHFFFAOYSA-N
XLogP5.52
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
CID 90408676
tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate
CID 90419814
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
tert-butyl N-(4-chloro-3-methoxy-2-pyridinyl)carbamate
CID 138106122
tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
CID 178041763
tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[4-(2,3-dihydro-1H-inden-2-ylamino)cyclohexyl]carbamate;ethane
CID 91059787
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
CID 86655104
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate (CID 131733114) is tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nccc(Cl)c1C#CC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate?
The InChIKey is YSINFLYFZKMTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O4/c1-22(2,3)30-20(28)26-16-10-7-15(8-11-16)9-12-17-18(24)13-14-25-19(17)27-21(29)31-23(4,5)6/h13-16H,7-8,10-11H2,1-6H3,(H,26,28)(H,25,27,29).
What are the key properties of tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate has a molecular weight of 449.98 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 131733114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).