(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

C22H34N2O3 — CID 98734804

IUPAC(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@@H](O)COC[C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C22H34N2O3/c1-26-22-6-4-20(5-7-22)24-10-8-23(9-11-24)14-21(25)16-27-15-19-13-17-2-3-18(19)12-17/h4-7,17-19,21,25H,2-3,8-16H2,1H3/t17-,18-,19+,21+/m0/s1
InChIKeySMNLDUGZCAETHA-CTAFRAEOSA-N
MW374.53 g/mol
LogP2.63
Rot. Bonds8

About (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 98734804) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID98734804
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@@H](O)COC[C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C22H34N2O3/c1-26-22-6-4-20(5-7-22)24-10-8-23(9-11-24)14-21(25)16-27-15-19-13-17-2-3-18(19)12-17/h4-7,17-19,21,25H,2-3,8-16H2,1H3/t17-,18-,19+,21+/m0/s1
InChIKeySMNLDUGZCAETHA-CTAFRAEOSA-N
XLogP2.63
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98184757
(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184750
(2S)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 98734841
(2R)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 98184779
(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 98184781
(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734816
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662
(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184723
(2S)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-morpholin-4-ylpropan-2-ol
CID 98675742
(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98734867
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 18593538

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 98734804) is (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccc(N2CCN(C[C@@H](O)COC[C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1.
What is the InChIKey of (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is SMNLDUGZCAETHA-CTAFRAEOSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-26-22-6-4-20(5-7-22)24-10-8-23(9-11-24)14-21(25)16-27-15-19-13-17-2-3-18(19)12-17/h4-7,17-19,21,25H,2-3,8-16H2,1H3/t17-,18-,19+,21+/m0/s1.
What are the key properties of (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 374.53 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98734804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).