tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate

C23H32ClN5O5 — CID 91222841

IUPACtert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)C1=CC2(CCN(OC(=O)OC(C)(C)C)CC2)ON1
InChIInChI=1S/C23H32ClN5O5/c1-16-15-27(19-17(24)6-5-9-25-19)12-13-29(16)20(30)18-14-23(34-26-18)7-10-28(11-8-23)33-21(31)32-22(2,3)4/h5-6,9,14,16,26H,7-8,10-13,15H2,1-4H3
InChIKeyUZGNEURLOKDKGU-UHFFFAOYSA-N
MW493.99 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate

tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate (PubChem CID 91222841) has the molecular formula C23H32ClN5O5 and a molecular weight of 493.99 g/mol. Its IUPAC name is tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
PubChem CID91222841
Molecular FormulaC23H32ClN5O5
Molecular Weight493.99 g/mol
Exact Mass493.21
IUPAC Nametert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)C1=CC2(CCN(OC(=O)OC(C)(C)C)CC2)ON1
InChIInChI=1S/C23H32ClN5O5/c1-16-15-27(19-17(24)6-5-9-25-19)12-13-29(16)20(30)18-14-23(34-26-18)7-10-28(11-8-23)33-21(31)32-22(2,3)4/h5-6,9,14,16,26H,7-8,10-13,15H2,1-4H3
InChIKeyUZGNEURLOKDKGU-UHFFFAOYSA-N
XLogP2.89
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91273919
4-(3-chloro-2-pyridinyl)-1,2-dimethylpiperazine
CID 71195511
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 10115523
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 73081832
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone
CID 15987211
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane
CID 142918997
(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 10388712
N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 20720906

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The IUPAC name of tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate (CID 91222841) is tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The canonical SMILES for tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate is CC1CN(c2ncccc2Cl)CCN1C(=O)C1=CC2(CCN(OC(=O)OC(C)(C)C)CC2)ON1.
What is the InChIKey of tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The InChIKey is UZGNEURLOKDKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O5/c1-16-15-27(19-17(24)6-5-9-25-19)12-13-29(16)20(30)18-14-23(34-26-18)7-10-28(11-8-23)33-21(31)32-22(2,3)4/h5-6,9,14,16,26H,7-8,10-13,15H2,1-4H3.
What are the key properties of tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate has a molecular weight of 493.99 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate is sourced from PubChem (CID 91222841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).