[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol

C33H29NO3 — CID 18707037

IUPAC[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(CO)cc3c(OCc4ccccc4)ccc1n32
InChIInChI=1S/C33H29NO3/c1-2-28-29-17-18-31(37-22-24-11-7-4-8-12-24)30-19-26(20-35)33(34(29)30)32(28)25-13-15-27(16-14-25)36-21-23-9-5-3-6-10-23/h3-19,35H,2,20-22H2,1H3
InChIKeyRASFPCOERCEKCO-UHFFFAOYSA-N
MW487.60 g/mol
LogP7.41
Rot. Bonds9

About [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol

[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol (PubChem CID 18707037) has the molecular formula C33H29NO3 and a molecular weight of 487.60 g/mol. Its IUPAC name is [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol.

Molecular Properties

Compound Name[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol
PubChem CID18707037
Molecular FormulaC33H29NO3
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(CO)cc3c(OCc4ccccc4)ccc1n32
InChIInChI=1S/C33H29NO3/c1-2-28-29-17-18-31(37-22-24-11-7-4-8-12-24)30-19-26(20-35)33(34(29)30)32(28)25-13-15-27(16-14-25)36-21-23-9-5-3-6-10-23/h3-19,35H,2,20-22H2,1H3
InChIKeyRASFPCOERCEKCO-UHFFFAOYSA-N
XLogP7.41
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol?
The IUPAC name of [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol (CID 18707037) is [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol.
What is the SMILES notation for [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol?
The canonical SMILES for [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol is CCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(CO)cc3c(OCc4ccccc4)ccc1n32.
What is the InChIKey of [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol?
The InChIKey is RASFPCOERCEKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO3/c1-2-28-29-17-18-31(37-22-24-11-7-4-8-12-24)30-19-26(20-35)33(34(29)30)32(28)25-13-15-27(16-14-25)36-21-23-9-5-3-6-10-23/h3-19,35H,2,20-22H2,1H3.
What are the key properties of [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol?
[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol has a molecular weight of 487.60 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol is sourced from PubChem (CID 18707037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).