(2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol

C29H31NO4 — CID 44550796

IUPAC(2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol
SMILESCOc1ccc2c(C(O)C3CCCCN3)cc3cc(OC)c(OCc4ccccc4)cc3c2c1
InChIInChI=1S/C29H31NO4/c1-32-21-11-12-22-24(16-21)23-17-28(34-18-19-8-4-3-5-9-19)27(33-2)15-20(23)14-25(22)29(31)26-10-6-7-13-30-26/h3-5,8-9,11-12,14-17,26,29-31H,6-7,10,13,18H2,1-2H3
InChIKeyVUEQPZSLCDEKST-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.76
Rot. Bonds7

About (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol

(2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol (PubChem CID 44550796) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol.

Molecular Properties

Compound Name(2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol
PubChem CID44550796
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol
SMILESCOc1ccc2c(C(O)C3CCCCN3)cc3cc(OC)c(OCc4ccccc4)cc3c2c1
InChIInChI=1S/C29H31NO4/c1-32-21-11-12-22-24(16-21)23-17-28(34-18-19-8-4-3-5-9-19)27(33-2)15-20(23)14-25(22)29(31)26-10-6-7-13-30-26/h3-5,8-9,11-12,14-17,26,29-31H,6-7,10,13,18H2,1-2H3
InChIKeyVUEQPZSLCDEKST-UHFFFAOYSA-N
XLogP5.76
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol?
The IUPAC name of (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol (CID 44550796) is (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol.
What is the SMILES notation for (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol?
The canonical SMILES for (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol is COc1ccc2c(C(O)C3CCCCN3)cc3cc(OC)c(OCc4ccccc4)cc3c2c1.
What is the InChIKey of (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol?
The InChIKey is VUEQPZSLCDEKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-32-21-11-12-22-24(16-21)23-17-28(34-18-19-8-4-3-5-9-19)27(33-2)15-20(23)14-25(22)29(31)26-10-6-7-13-30-26/h3-5,8-9,11-12,14-17,26,29-31H,6-7,10,13,18H2,1-2H3.
What are the key properties of (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol?
(2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol has a molecular weight of 457.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-3-phenylmethoxyphenanthren-9-yl)-piperidin-2-ylmethanol is sourced from PubChem (CID 44550796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).