1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C32H43NO4 — CID 15380466

IUPAC1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C32H43NO4/c1-4-32(2,3)29(34)30(35)33-24-12-11-23-28(33)31(36)37-27(21-13-19-25-15-7-5-8-16-25)22-14-20-26-17-9-6-10-18-26/h5-10,15-18,27-28H,4,11-14,19-24H2,1-3H3
InChIKeyGOPXHESWWYMFCB-UHFFFAOYSA-N
MW505.70 g/mol
LogP6.33
Rot. Bonds13

About 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 15380466) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID15380466
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Name1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C32H43NO4/c1-4-32(2,3)29(34)30(35)33-24-12-11-23-28(33)31(36)37-27(21-13-19-25-15-7-5-8-16-25)22-14-20-26-17-9-6-10-18-26/h5-10,15-18,27-28H,4,11-14,19-24H2,1-3H3
InChIKeyGOPXHESWWYMFCB-UHFFFAOYSA-N
XLogP6.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 15380466) is 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1.
What is the InChIKey of 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is GOPXHESWWYMFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO4/c1-4-32(2,3)29(34)30(35)33-24-12-11-23-28(33)31(36)37-27(21-13-19-25-15-7-5-8-16-25)22-14-20-26-17-9-6-10-18-26/h5-10,15-18,27-28H,4,11-14,19-24H2,1-3H3.
What are the key properties of 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 505.70 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 15380466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).