3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol

C39H50N4O4 — CID 158462837

IUPAC3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
SMILESCN1CCC[C@H]1COc1cncc(-c2cccc(CCCO)c2)c1.OCCCc1cccc(-c2cncc(OC[C@@H]3CCCN3)c2)c1
InChIInChI=1S/C20H26N2O2.C19H24N2O2/c1-22-9-3-8-19(22)15-24-20-12-18(13-21-14-20)17-7-2-5-16(11-17)6-4-10-23;22-9-3-5-15-4-1-6-16(10-15)17-11-19(13-20-12-17)23-14-18-7-2-8-21-18/h2,5,7,11-14,19,23H,3-4,6,8-10,15H2,1H3;1,4,6,10-13,18,21-22H,2-3,5,7-9,14H2/t19-;18-/m00/s1
InChIKeyHFJWDRJEZSOKDX-ZXNOKPTOSA-N
MW638.85 g/mol
LogP5.95
Rot. Bonds14

About 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol

3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol (PubChem CID 158462837) has the molecular formula C39H50N4O4 and a molecular weight of 638.85 g/mol. Its IUPAC name is 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
PubChem CID158462837
Molecular FormulaC39H50N4O4
Molecular Weight638.85 g/mol
Exact Mass638.38
IUPAC Name3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
SMILESCN1CCC[C@H]1COc1cncc(-c2cccc(CCCO)c2)c1.OCCCc1cccc(-c2cncc(OC[C@@H]3CCCN3)c2)c1
InChIInChI=1S/C20H26N2O2.C19H24N2O2/c1-22-9-3-8-19(22)15-24-20-12-18(13-21-14-20)17-7-2-5-16(11-17)6-4-10-23;22-9-3-5-15-4-1-6-16(10-15)17-11-19(13-20-12-17)23-14-18-7-2-8-21-18/h2,5,7,11-14,19,23H,3-4,6,8-10,15H2,1H3;1,4,6,10-13,18,21-22H,2-3,5,7-9,14H2/t19-;18-/m00/s1
InChIKeyHFJWDRJEZSOKDX-ZXNOKPTOSA-N
XLogP5.95
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol?
The IUPAC name of 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol (CID 158462837) is 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol?
The canonical SMILES for 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol is CN1CCC[C@H]1COc1cncc(-c2cccc(CCCO)c2)c1.OCCCc1cccc(-c2cncc(OC[C@@H]3CCCN3)c2)c1.
What is the InChIKey of 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol?
The InChIKey is HFJWDRJEZSOKDX-ZXNOKPTOSA-N. The full InChI is InChI=1S/C20H26N2O2.C19H24N2O2/c1-22-9-3-8-19(22)15-24-20-12-18(13-21-14-20)17-7-2-5-16(11-17)6-4-10-23;22-9-3-5-15-4-1-6-16(10-15)17-11-19(13-20-12-17)23-14-18-7-2-8-21-18/h2,5,7,11-14,19,23H,3-4,6,8-10,15H2,1H3;1,4,6,10-13,18,21-22H,2-3,5,7-9,14H2/t19-;18-/m00/s1.
What are the key properties of 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol?
3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol has a molecular weight of 638.85 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol is sourced from PubChem (CID 158462837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).