3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C33H41NO3 — CID 4965498

IUPAC3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H41NO3/c1-23-10-9-17-32(2)21-30-27(20-29(23)32)28(31(35)37-30)22-34-18-15-26(16-19-34)33(36,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,26-28,30,36H,9-10,15-22H2,1-2H3
InChIKeyMQRVGMIWRXRPPS-UHFFFAOYSA-N
MW499.70 g/mol
LogP6.09
Rot. Bonds5

About 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4965498) has the molecular formula C33H41NO3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID4965498
Molecular FormulaC33H41NO3
Molecular Weight499.70 g/mol
Exact Mass499.31
IUPAC Name3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H41NO3/c1-23-10-9-17-32(2)21-30-27(20-29(23)32)28(31(35)37-30)22-34-18-15-26(16-19-34)33(36,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,26-28,30,36H,9-10,15-22H2,1-2H3
InChIKeyMQRVGMIWRXRPPS-UHFFFAOYSA-N
XLogP6.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 4965498) is 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is MQRVGMIWRXRPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO3/c1-23-10-9-17-32(2)21-30-27(20-29(23)32)28(31(35)37-30)22-34-18-15-26(16-19-34)33(36,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,26-28,30,36H,9-10,15-22H2,1-2H3.
What are the key properties of 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 499.70 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4965498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).