2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol

C30H40N2O3 — CID 91179253

IUPAC2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol
SMILESOc1cc2cc(OCCCN3CCCCC3)ccc2c2ccc(OCCCN3CCCCC3)cc12
InChIInChI=1S/C30H40N2O3/c33-30-22-24-21-25(34-19-7-17-31-13-3-1-4-14-31)9-11-27(24)28-12-10-26(23-29(28)30)35-20-8-18-32-15-5-2-6-16-32/h9-12,21-23,33H,1-8,13-20H2
InChIKeyOHOATGGYDLOWGK-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.21
Rot. Bonds10

About 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol

2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol (PubChem CID 91179253) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol.

Molecular Properties

Compound Name2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol
PubChem CID91179253
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol
SMILESOc1cc2cc(OCCCN3CCCCC3)ccc2c2ccc(OCCCN3CCCCC3)cc12
InChIInChI=1S/C30H40N2O3/c33-30-22-24-21-25(34-19-7-17-31-13-3-1-4-14-31)9-11-27(24)28-12-10-26(23-29(28)30)35-20-8-18-32-15-5-2-6-16-32/h9-12,21-23,33H,1-8,13-20H2
InChIKeyOHOATGGYDLOWGK-UHFFFAOYSA-N
XLogP6.21
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine
CID 67163765
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
CID 86718873
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
1-[2-(2-naphthalen-2-yloxyethoxy)ethyl]pyrrolidine
CID 2246231
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391
N-ethyl-6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxamide
CID 69070873
3,6-bis(4-piperidin-1-ylbutoxy)acridine
CID 20553482
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol?
The IUPAC name of 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol (CID 91179253) is 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol.
What is the SMILES notation for 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol?
The canonical SMILES for 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol is Oc1cc2cc(OCCCN3CCCCC3)ccc2c2ccc(OCCCN3CCCCC3)cc12.
What is the InChIKey of 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol?
The InChIKey is OHOATGGYDLOWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3/c33-30-22-24-21-25(34-19-7-17-31-13-3-1-4-14-31)9-11-27(24)28-12-10-26(23-29(28)30)35-20-8-18-32-15-5-2-6-16-32/h9-12,21-23,33H,1-8,13-20H2.
What are the key properties of 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol?
2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol has a molecular weight of 476.66 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol is sourced from PubChem (CID 91179253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).