(3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

C29H31NO — CID 19698642

IUPAC(3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESCc1cccc(C(O)C2CCN(CC34CC(c5ccccc53)c3ccccc34)CC2)c1
InChIInChI=1S/C29H31NO/c1-20-7-6-8-22(17-20)28(31)21-13-15-30(16-14-21)19-29-18-25(23-9-2-4-11-26(23)29)24-10-3-5-12-27(24)29/h2-12,17,21,25,28,31H,13-16,18-19H2,1H3
InChIKeyDXYDGNWBWSCNFR-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.58
Rot. Bonds4

About (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

(3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (PubChem CID 19698642) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name(3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
PubChem CID19698642
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name(3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESCc1cccc(C(O)C2CCN(CC34CC(c5ccccc53)c3ccccc34)CC2)c1
InChIInChI=1S/C29H31NO/c1-20-7-6-8-22(17-20)28(31)21-13-15-30(16-14-21)19-29-18-25(23-9-2-4-11-26(23)29)24-10-3-5-12-27(24)29/h2-12,17,21,25,28,31H,13-16,18-19H2,1H3
InChIKeyDXYDGNWBWSCNFR-UHFFFAOYSA-N
XLogP5.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The IUPAC name of (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (CID 19698642) is (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is Cc1cccc(C(O)C2CCN(CC34CC(c5ccccc53)c3ccccc34)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The InChIKey is DXYDGNWBWSCNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO/c1-20-7-6-8-22(17-20)28(31)21-13-15-30(16-14-21)19-29-18-25(23-9-2-4-11-26(23)29)24-10-3-5-12-27(24)29/h2-12,17,21,25,28,31H,13-16,18-19H2,1H3.
What are the key properties of (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
(3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol has a molecular weight of 409.57 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 19698642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).