N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide

C28H34N2O2 — CID 10670301

IUPACN-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide
SMILESO=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C28H34N2O2/c31-28(27-23-12-6-8-14-25(23)32-26-15-9-7-13-24(26)27)29-22-16-18-30(19-17-22)20-21-10-4-2-1-3-5-11-21/h6-10,12-15,22,27H,1-5,11,16-20H2,(H,29,31)/b21-10+
InChIKeyFBOGHLFSMLTHAN-UFFVCSGVSA-N
MW430.59 g/mol
LogP5.79
Rot. Bonds4

About N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide

N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide (PubChem CID 10670301) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide
PubChem CID10670301
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC NameN-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide
SMILESO=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C28H34N2O2/c31-28(27-23-12-6-8-14-25(23)32-26-15-9-7-13-24(26)27)29-22-16-18-30(19-17-22)20-21-10-4-2-1-3-5-11-21/h6-10,12-15,22,27H,1-5,11,16-20H2,(H,29,31)/b21-10+
InChIKeyFBOGHLFSMLTHAN-UFFVCSGVSA-N
XLogP5.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide (CID 10670301) is N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide is O=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide?
The InChIKey is FBOGHLFSMLTHAN-UFFVCSGVSA-N. The full InChI is InChI=1S/C28H34N2O2/c31-28(27-23-12-6-8-14-25(23)32-26-15-9-7-13-24(26)27)29-22-16-18-30(19-17-22)20-21-10-4-2-1-3-5-11-21/h6-10,12-15,22,27H,1-5,11,16-20H2,(H,29,31)/b21-10+.
What are the key properties of N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide?
N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide has a molecular weight of 430.59 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 10670301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).