[2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol

C26H29ClN2O2 — CID 156815173

IUPAC[2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ccc(Cl)cn3)C2)c(CO)c1
InChIInChI=1S/C26H29ClN2O2/c1-18(2)24-5-3-4-6-26(24)31-23-9-10-25(20(13-23)17-30)19-11-12-29(15-19)16-22-8-7-21(27)14-28-22/h3-10,13-14,18-19,30H,11-12,15-17H2,1-2H3
InChIKeyDPPZJEWJLAKQQJ-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.13
Rot. Bonds7

About [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol

[2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol (PubChem CID 156815173) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol.

Molecular Properties

Compound Name[2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol
PubChem CID156815173
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name[2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ccc(Cl)cn3)C2)c(CO)c1
InChIInChI=1S/C26H29ClN2O2/c1-18(2)24-5-3-4-6-26(24)31-23-9-10-25(20(13-23)17-30)19-11-12-29(15-19)16-22-8-7-21(27)14-28-22/h3-10,13-14,18-19,30H,11-12,15-17H2,1-2H3
InChIKeyDPPZJEWJLAKQQJ-UHFFFAOYSA-N
XLogP6.13
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol?
The IUPAC name of [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol (CID 156815173) is [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol.
What is the SMILES notation for [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol?
The canonical SMILES for [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol is CC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ccc(Cl)cn3)C2)c(CO)c1.
What is the InChIKey of [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol?
The InChIKey is DPPZJEWJLAKQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-18(2)24-5-3-4-6-26(24)31-23-9-10-25(20(13-23)17-30)19-11-12-29(15-19)16-22-8-7-21(27)14-28-22/h3-10,13-14,18-19,30H,11-12,15-17H2,1-2H3.
What are the key properties of [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol?
[2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol has a molecular weight of 436.98 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol is sourced from PubChem (CID 156815173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).