1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C36H37NO3 — CID 6482524

IUPAC1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(C(c2ccc(OCC(O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C36H37NO3/c1-39-30-17-13-26(14-18-30)36(35-23-28-9-3-4-10-32(28)33-11-5-6-12-34(33)35)27-15-19-31(20-16-27)40-25-29(38)24-37-21-7-2-8-22-37/h3-6,9-20,23,29,36,38H,2,7-8,21-22,24-25H2,1H3
InChIKeyPFTOPROBKUKIKJ-UHFFFAOYSA-N
MW531.70 g/mol
LogP7.41
Rot. Bonds9

About 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 6482524) has the molecular formula C36H37NO3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID6482524
Molecular FormulaC36H37NO3
Molecular Weight531.70 g/mol
Exact Mass531.28
IUPAC Name1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(C(c2ccc(OCC(O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C36H37NO3/c1-39-30-17-13-26(14-18-30)36(35-23-28-9-3-4-10-32(28)33-11-5-6-12-34(33)35)27-15-19-31(20-16-27)40-25-29(38)24-37-21-7-2-8-22-37/h3-6,9-20,23,29,36,38H,2,7-8,21-22,24-25H2,1H3
InChIKeyPFTOPROBKUKIKJ-UHFFFAOYSA-N
XLogP7.41
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine
CID 3011974
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 6482524) is 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is COc1ccc(C(c2ccc(OCC(O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is PFTOPROBKUKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO3/c1-39-30-17-13-26(14-18-30)36(35-23-28-9-3-4-10-32(28)33-11-5-6-12-34(33)35)27-15-19-31(20-16-27)40-25-29(38)24-37-21-7-2-8-22-37/h3-6,9-20,23,29,36,38H,2,7-8,21-22,24-25H2,1H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 531.70 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 1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 6482524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).