1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one

C41H45NO — CID 52947756

IUPAC1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C41H45NO/c43-41(40-29-35-14-12-31-5-9-33(10-6-31)16-20-37(40)22-18-35)2-1-25-42-26-23-38(24-27-42)39-28-34-13-11-30-3-7-32(8-4-30)15-19-36(39)21-17-34/h3-10,17-18,21-22,28-29,38H,1-2,11-16,19-20,23-27H2
InChIKeyAADWBQLQKGQDIM-UHFFFAOYSA-N
MW567.82 g/mol
LogP8.30
Rot. Bonds6

About 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one

1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one (PubChem CID 52947756) has the molecular formula C41H45NO and a molecular weight of 567.82 g/mol. Its IUPAC name is 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one
PubChem CID52947756
Molecular FormulaC41H45NO
Molecular Weight567.82 g/mol
Exact Mass567.35
IUPAC Name1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C41H45NO/c43-41(40-29-35-14-12-31-5-9-33(10-6-31)16-20-37(40)22-18-35)2-1-25-42-26-23-38(24-27-42)39-28-34-13-11-30-3-7-32(8-4-30)15-19-36(39)21-17-34/h3-10,17-18,21-22,28-29,38H,1-2,11-16,19-20,23-27H2
InChIKeyAADWBQLQKGQDIM-UHFFFAOYSA-N
XLogP8.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

4-(4-Butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
CID 9948320
(1-Phenethyl-piperidin-4-yl)-phenyl-methanone
CID 10379653
1-(9H-fluoren-2-yl)-5-piperidin-1-ylpentan-1-one
CID 566621
2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 9886130
4-Biphenylyl(1-methyl-3-piperidinyl)methanone
CID 23723212
2-(Dipentylamino)-1-(1-methyl-7-propan-2-ylphenanthren-3-yl)propan-1-one
CID 407862
4-(4-Butyl-1-piperidinyl)-1-(2-methylphenyl)-1-butanone Hydrochloride
CID 9949717
Phenyl-[1-(4-phenyl-butyl)-piperidin-4-yl]-methanone
CID 10018996
2-(4-Benzylpiperidin-1-yl)-1-naphthalen-2-ylethanone;hydrochloride
CID 14280721
1-Phenyl-3-(4-phenyl-piperidin-1-yl)-propan-1-one
CID 14970538
4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 57398087
4-(4-Benzylpiperidin-1-yl)-1-phenylbutan-1-one;hydrochloride
CID 67760412

Frequently Asked Questions

What is the IUPAC name of 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one (CID 52947756) is 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one is O=C(CCCN1CCC(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one?
The InChIKey is AADWBQLQKGQDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45NO/c43-41(40-29-35-14-12-31-5-9-33(10-6-31)16-20-37(40)22-18-35)2-1-25-42-26-23-38(24-27-42)39-28-34-13-11-30-3-7-32(8-4-30)15-19-36(39)21-17-34/h3-10,17-18,21-22,28-29,38H,1-2,11-16,19-20,23-27H2.
What are the key properties of 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one?
1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one has a molecular weight of 567.82 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 52947756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).