3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one

C28H28N2O — CID 142637517

IUPAC3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CC1CCN(CC2Cc3c4ccccc4c2c2ccccc32)CC1
InChIInChI=1S/C28H28N2O/c31-28-20(6-5-13-29-28)16-19-11-14-30(15-12-19)18-21-17-26-22-7-1-3-9-24(22)27(21)25-10-4-2-8-23(25)26/h1-10,13,19,21H,11-12,14-18H2,(H,29,31)
InChIKeyXNPALTWYPHYUPF-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.28
Rot. Bonds4

About 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one

3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one (PubChem CID 142637517) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one
PubChem CID142637517
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CC1CCN(CC2Cc3c4ccccc4c2c2ccccc32)CC1
InChIInChI=1S/C28H28N2O/c31-28-20(6-5-13-29-28)16-19-11-14-30(15-12-19)18-21-17-26-22-7-1-3-9-24(22)27(21)25-10-4-2-8-23(25)26/h1-10,13,19,21H,11-12,14-18H2,(H,29,31)
InChIKeyXNPALTWYPHYUPF-UHFFFAOYSA-N
XLogP5.28
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one (CID 142637517) is 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one is O=c1[nH]cccc1CC1CCN(CC2Cc3c4ccccc4c2c2ccccc32)CC1.
What is the InChIKey of 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one?
The InChIKey is XNPALTWYPHYUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c31-28-20(6-5-13-29-28)16-19-11-14-30(15-12-19)18-21-17-26-22-7-1-3-9-24(22)27(21)25-10-4-2-8-23(25)26/h1-10,13,19,21H,11-12,14-18H2,(H,29,31).
What are the key properties of 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one?
3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one has a molecular weight of 408.55 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperidin-4-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 142637517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).