3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

C37H45N3O3S — CID 18397558

IUPAC3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(O[C@@H]4CCCC[C@H]4N4CCCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C37H45N3O3S/c41-29-13-16-31-32(37(44-35(31)25-29)28-11-14-30(15-12-28)42-23-22-39-18-6-7-19-39)24-27-10-17-36(38-26-27)43-34-9-3-2-8-33(34)40-20-4-1-5-21-40/h10-17,25-26,33-34,41H,1-9,18-24H2/t33-,34-/m1/s1
InChIKeyKSGBAIZRMHXEOZ-KKLWWLSJSA-N
MW611.85 g/mol
LogP7.91
Rot. Bonds10

About 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 18397558) has the molecular formula C37H45N3O3S and a molecular weight of 611.85 g/mol. Its IUPAC name is 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
PubChem CID18397558
Molecular FormulaC37H45N3O3S
Molecular Weight611.85 g/mol
Exact Mass611.32
IUPAC Name3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(O[C@@H]4CCCC[C@H]4N4CCCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C37H45N3O3S/c41-29-13-16-31-32(37(44-35(31)25-29)28-11-14-30(15-12-28)42-23-22-39-18-6-7-19-39)24-27-10-17-36(38-26-27)43-34-9-3-2-8-33(34)40-20-4-1-5-21-40/h10-17,25-26,33-34,41H,1-9,18-24H2/t33-,34-/m1/s1
InChIKeyKSGBAIZRMHXEOZ-KKLWWLSJSA-N
XLogP7.91
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.85
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The IUPAC name of 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 18397558) is 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The canonical SMILES for 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(O[C@@H]4CCCC[C@H]4N4CCCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The InChIKey is KSGBAIZRMHXEOZ-KKLWWLSJSA-N. The full InChI is InChI=1S/C37H45N3O3S/c41-29-13-16-31-32(37(44-35(31)25-29)28-11-14-30(15-12-28)42-23-22-39-18-6-7-19-39)24-27-10-17-36(38-26-27)43-34-9-3-2-8-33(34)40-20-4-1-5-21-40/h10-17,25-26,33-34,41H,1-9,18-24H2/t33-,34-/m1/s1.
What are the key properties of 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 611.85 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxy-3-pyridinyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 18397558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).