benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C26H31N5O3 — CID 137299523

IUPACbenzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1
InChIInChI=1S/C26H31N5O3/c32-24-29-23(28-21-10-5-2-6-11-21)26(31(24)22-12-7-15-27-18-22)13-16-30(17-14-26)25(33)34-19-20-8-3-1-4-9-20/h1,3-4,7-9,12,15,18,21H,2,5-6,10-11,13-14,16-17,19H2,(H,28,29,32)
InChIKeyYSRFCKJXJDJZMB-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.51
Rot. Bonds4

About benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 137299523) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID137299523
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Namebenzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1
InChIInChI=1S/C26H31N5O3/c32-24-29-23(28-21-10-5-2-6-11-21)26(31(24)22-12-7-15-27-18-22)13-16-30(17-14-26)25(33)34-19-20-8-3-1-4-9-20/h1,3-4,7-9,12,15,18,21H,2,5-6,10-11,13-14,16-17,19H2,(H,28,29,32)
InChIKeyYSRFCKJXJDJZMB-UHFFFAOYSA-N
XLogP4.51
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 137299523) is benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1.
What is the InChIKey of benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is YSRFCKJXJDJZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c32-24-29-23(28-21-10-5-2-6-11-21)26(31(24)22-12-7-15-27-18-22)13-16-30(17-14-26)25(33)34-19-20-8-3-1-4-9-20/h1,3-4,7-9,12,15,18,21H,2,5-6,10-11,13-14,16-17,19H2,(H,28,29,32).
What are the key properties of benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyclohexylimino-2-oxo-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 137299523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).