7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol

C30H33NO3 — CID 10276036

IUPAC7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol
SMILESCc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(C)O)ccc3c12
InChIInChI=1S/C30H33NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,21,32-33H,3-5,12-15H2,1-2H3
InChIKeyOGFVXFRTWSZFLM-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.59
Rot. Bonds6

About 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol

7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol (PubChem CID 10276036) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol.

Molecular Properties

Compound Name7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol
PubChem CID10276036
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol
SMILESCc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(C)O)ccc3c12
InChIInChI=1S/C30H33NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,21,32-33H,3-5,12-15H2,1-2H3
InChIKeyOGFVXFRTWSZFLM-UHFFFAOYSA-N
XLogP6.59
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol?
The IUPAC name of 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol (CID 10276036) is 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol.
What is the SMILES notation for 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol?
The canonical SMILES for 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol is Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(C)O)ccc3c12.
What is the InChIKey of 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol?
The InChIKey is OGFVXFRTWSZFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,21,32-33H,3-5,12-15H2,1-2H3.
What are the key properties of 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol?
7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol has a molecular weight of 455.60 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxyethyl)-4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-ol is sourced from PubChem (CID 10276036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).