benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate

C28H35NO4 — CID 146168806

IUPACbenzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(c(C3CCCCC3)oc(=O)c2C2CCCCC2)C1
InChIInChI=1S/C28H35NO4/c30-27-25(21-12-6-2-7-13-21)23-16-17-29(28(31)32-19-20-10-4-1-5-11-20)18-24(23)26(33-27)22-14-8-3-9-15-22/h1,4-5,10-11,21-22H,2-3,6-9,12-19H2
InChIKeyLDFFEXVRZNPUAT-UHFFFAOYSA-N
MW449.59 g/mol
LogP6.43
Rot. Bonds4

About benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate

benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate (PubChem CID 146168806) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate
PubChem CID146168806
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Namebenzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(c(C3CCCCC3)oc(=O)c2C2CCCCC2)C1
InChIInChI=1S/C28H35NO4/c30-27-25(21-12-6-2-7-13-21)23-16-17-29(28(31)32-19-20-10-4-1-5-11-20)18-24(23)26(33-27)22-14-8-3-9-15-22/h1,4-5,10-11,21-22H,2-3,6-9,12-19H2
InChIKeyLDFFEXVRZNPUAT-UHFFFAOYSA-N
XLogP6.43
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate with MolForge

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Related Compounds

[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-phenylmethoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] piperidine-1-carboxylate
CID 60168584
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-phenylmethoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 2-methylpiperidine-1-carboxylate
CID 137636437
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(3-cyclohexyl-1-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 44338269
(R)-3-(N-benzyloxycarbonylpiperidin-4-yl)-3-(3,5-difluorophenyl)propanoic acid isopropyl ester
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benzyl (3S,4S)-4-benzoyloxy-3-fluoropiperidine-1-carboxylate
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3-(N-benzyloxycarbonylpiperidin-4-yl)-3-(3,5-difluorophenyl)propanoic acid isopropyl ester
CID 69364543
(trans)-Benzyl 4-(benzoyloxy)-3-fluoropiperidine-1-carboxylate
CID 131731019
Benzyl 4-(4-benzoyloxycyclohexyl)-3,3-difluoropiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate?
The IUPAC name of benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate (CID 146168806) is benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate.
What is the SMILES notation for benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate?
The canonical SMILES for benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate is O=C(OCc1ccccc1)N1CCc2c(c(C3CCCCC3)oc(=O)c2C2CCCCC2)C1.
What is the InChIKey of benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate?
The InChIKey is LDFFEXVRZNPUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c30-27-25(21-12-6-2-7-13-21)23-16-17-29(28(31)32-19-20-10-4-1-5-11-20)18-24(23)26(33-27)22-14-8-3-9-15-22/h1,4-5,10-11,21-22H,2-3,6-9,12-19H2.
What are the key properties of benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate?
benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,4-dicyclohexyl-3-oxo-6,8-dihydro-5H-pyrano[3,4-c]pyridine-7-carboxylate is sourced from PubChem (CID 146168806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).