(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol

C28H38N2O3 — CID 54764163

IUPAC(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)cc1
InChIInChI=1S/C28H38N2O3/c1-32-24-12-10-22(11-13-24)30-16-14-29(15-17-30)19-23(31)20-33-28-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)28/h10-13,18,23,31H,2-9,14-17,19-20H2,1H3/t23-/m0/s1
InChIKeyGKTSXRHLYUJTSU-QHCPKHFHSA-N
MW450.62 g/mol
LogP4.01
Rot. Bonds7

About (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol

(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol (PubChem CID 54764163) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol
PubChem CID54764163
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)cc1
InChIInChI=1S/C28H38N2O3/c1-32-24-12-10-22(11-13-24)30-16-14-29(15-17-30)19-23(31)20-33-28-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)28/h10-13,18,23,31H,2-9,14-17,19-20H2,1H3/t23-/m0/s1
InChIKeyGKTSXRHLYUJTSU-QHCPKHFHSA-N
XLogP4.01
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590
(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
CID 97003615
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 55832405
4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]benzohydrazide
CID 39899728

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol (CID 54764163) is (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol is COc1ccc(N2CCN(C[C@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)cc1.
What is the InChIKey of (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol?
The InChIKey is GKTSXRHLYUJTSU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-32-24-12-10-22(11-13-24)30-16-14-29(15-17-30)19-23(31)20-33-28-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)28/h10-13,18,23,31H,2-9,14-17,19-20H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol?
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol has a molecular weight of 450.62 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol is sourced from PubChem (CID 54764163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).