ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol

C35H46N2O — CID 158528576

IUPACethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol
SMILESCC.CC.CCc1nc2ccccc2cc1C(c1ccccc1)C1(O)CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C31H34N2O.2C2H6/c1-3-28-27(21-26-11-7-8-12-29(26)32-28)30(25-9-5-4-6-10-25)31(34)17-19-33(20-18-31)22-24-15-13-23(2)14-16-24;2*1-2/h4-16,21,30,34H,3,17-20,22H2,1-2H3;2*1-2H3
InChIKeyHNBVTQFRWHNIRE-UHFFFAOYSA-N
MW510.77 g/mol
LogP8.32
Rot. Bonds6

About ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol

ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol (PubChem CID 158528576) has the molecular formula C35H46N2O and a molecular weight of 510.77 g/mol. Its IUPAC name is ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Nameethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol
PubChem CID158528576
Molecular FormulaC35H46N2O
Molecular Weight510.77 g/mol
Exact Mass510.36
IUPAC Nameethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol
SMILESCC.CC.CCc1nc2ccccc2cc1C(c1ccccc1)C1(O)CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C31H34N2O.2C2H6/c1-3-28-27(21-26-11-7-8-12-29(26)32-28)30(25-9-5-4-6-10-25)31(34)17-19-33(20-18-31)22-24-15-13-23(2)14-16-24;2*1-2/h4-16,21,30,34H,3,17-20,22H2,1-2H3;2*1-2H3
InChIKeyHNBVTQFRWHNIRE-UHFFFAOYSA-N
XLogP8.32
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol?
The IUPAC name of ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol (CID 158528576) is ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol?
The canonical SMILES for ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol is CC.CC.CCc1nc2ccccc2cc1C(c1ccccc1)C1(O)CCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol?
The InChIKey is HNBVTQFRWHNIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O.2C2H6/c1-3-28-27(21-26-11-7-8-12-29(26)32-28)30(25-9-5-4-6-10-25)31(34)17-19-33(20-18-31)22-24-15-13-23(2)14-16-24;2*1-2/h4-16,21,30,34H,3,17-20,22H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol?
ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol has a molecular weight of 510.77 g/mol, XLogP of 8.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2-ethylquinolin-3-yl)-phenylmethyl]-1-[(4-methylphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 158528576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).