2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide

C30H31N7O — CID 58842942

IUPAC2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide
SMILES[C-]#[N+]C(CCN1CCC(c2ccccc2)(c2nnnn2CC(N)=O)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31N7O/c1-32-30(25-13-7-3-8-14-25,26-15-9-4-10-16-26)19-22-36-20-17-29(18-21-36,24-11-5-2-6-12-24)28-33-34-35-37(28)23-27(31)38/h2-16H,17-23H2,(H2,31,38)
InChIKeyLUKRMAPUSLRJMF-UHFFFAOYSA-N
MW505.63 g/mol
LogP3.79
Rot. Bonds9

About 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide

2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide (PubChem CID 58842942) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide
PubChem CID58842942
Molecular FormulaC30H31N7O
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide
SMILES[C-]#[N+]C(CCN1CCC(c2ccccc2)(c2nnnn2CC(N)=O)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31N7O/c1-32-30(25-13-7-3-8-14-25,26-15-9-4-10-16-26)19-22-36-20-17-29(18-21-36,24-11-5-2-6-12-24)28-33-34-35-37(28)23-27(31)38/h2-16H,17-23H2,(H2,31,38)
InChIKeyLUKRMAPUSLRJMF-UHFFFAOYSA-N
XLogP3.79
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide?
The IUPAC name of 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide (CID 58842942) is 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide.
What is the SMILES notation for 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide?
The canonical SMILES for 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide is [C-]#[N+]C(CCN1CCC(c2ccccc2)(c2nnnn2CC(N)=O)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide?
The InChIKey is LUKRMAPUSLRJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O/c1-32-30(25-13-7-3-8-14-25,26-15-9-4-10-16-26)19-22-36-20-17-29(18-21-36,24-11-5-2-6-12-24)28-33-34-35-37(28)23-27(31)38/h2-16H,17-23H2,(H2,31,38).
What are the key properties of 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide?
2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide has a molecular weight of 505.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide is sourced from PubChem (CID 58842942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).