[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate

C23H33ClN6O4 — CID 69295118

IUPAC[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)ON1C(C(=O)N2CCN(c3ncccc3Cl)CC2)=NOC12CCCCC2
InChIInChI=1S/C23H33ClN6O4/c1-2-3-7-12-26-22(32)33-30-20(27-34-23(30)10-5-4-6-11-23)21(31)29-16-14-28(15-17-29)19-18(24)9-8-13-25-19/h8-9,13H,2-7,10-12,14-17H2,1H3,(H,26,32)
InChIKeyWQVTVAWAELCIRU-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.52
Rot. Bonds7

About [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate

[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate (PubChem CID 69295118) has the molecular formula C23H33ClN6O4 and a molecular weight of 493.01 g/mol. Its IUPAC name is [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate.

Molecular Properties

Compound Name[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate
PubChem CID69295118
Molecular FormulaC23H33ClN6O4
Molecular Weight493.01 g/mol
Exact Mass492.23
IUPAC Name[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)ON1C(C(=O)N2CCN(c3ncccc3Cl)CC2)=NOC12CCCCC2
InChIInChI=1S/C23H33ClN6O4/c1-2-3-7-12-26-22(32)33-30-20(27-34-23(30)10-5-4-6-11-23)21(31)29-16-14-28(15-17-29)19-18(24)9-8-13-25-19/h8-9,13H,2-7,10-12,14-17H2,1H3,(H,26,32)
InChIKeyWQVTVAWAELCIRU-UHFFFAOYSA-N
XLogP3.52
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69315555
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-ethoxycyclopentyl)methanone
CID 126810332
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 16665411
[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 67041513
2-morpholin-4-yl-N-pentylpyridine-3-carboxamide
CID 36701402
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318345
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924
N-pentyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109048339
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541875
O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate
CID 87246210

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate?
The IUPAC name of [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate (CID 69295118) is [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate.
What is the SMILES notation for [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate?
The canonical SMILES for [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate is CCCCCNC(=O)ON1C(C(=O)N2CCN(c3ncccc3Cl)CC2)=NOC12CCCCC2.
What is the InChIKey of [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate?
The InChIKey is WQVTVAWAELCIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN6O4/c1-2-3-7-12-26-22(32)33-30-20(27-34-23(30)10-5-4-6-11-23)21(31)29-16-14-28(15-17-29)19-18(24)9-8-13-25-19/h8-9,13H,2-7,10-12,14-17H2,1H3,(H,26,32).
What are the key properties of [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate?
[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate has a molecular weight of 493.01 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-pentylcarbamate is sourced from PubChem (CID 69295118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).