1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol

C29H35N5O3 — CID 22227000

IUPAC1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol
SMILESCOCCOc1ccc2c(c1)ncn2-c1ccc2cccc(C(C3CCNCC3)N3CCC(O)C3)c2n1
InChIInChI=1S/C29H35N5O3/c1-36-15-16-37-23-6-7-26-25(17-23)31-19-34(26)27-8-5-20-3-2-4-24(28(20)32-27)29(21-9-12-30-13-10-21)33-14-11-22(35)18-33/h2-8,17,19,21-22,29-30,35H,9-16,18H2,1H3
InChIKeyOYWBIHKYXGOSQL-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.71
Rot. Bonds8

About 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol

1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol (PubChem CID 22227000) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol
PubChem CID22227000
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol
SMILESCOCCOc1ccc2c(c1)ncn2-c1ccc2cccc(C(C3CCNCC3)N3CCC(O)C3)c2n1
InChIInChI=1S/C29H35N5O3/c1-36-15-16-37-23-6-7-26-25(17-23)31-19-34(26)27-8-5-20-3-2-4-24(28(20)32-27)29(21-9-12-30-13-10-21)33-14-11-22(35)18-33/h2-8,17,19,21-22,29-30,35H,9-16,18H2,1H3
InChIKeyOYWBIHKYXGOSQL-UHFFFAOYSA-N
XLogP3.71
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol (CID 22227000) is 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol is COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(C(C3CCNCC3)N3CCC(O)C3)c2n1.
What is the InChIKey of 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol?
The InChIKey is OYWBIHKYXGOSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-36-15-16-37-23-6-7-26-25(17-23)31-19-34(26)27-8-5-20-3-2-4-24(28(20)32-27)29(21-9-12-30-13-10-21)33-14-11-22(35)18-33/h2-8,17,19,21-22,29-30,35H,9-16,18H2,1H3.
What are the key properties of 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol?
1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol has a molecular weight of 501.63 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]-piperidin-4-ylmethyl]pyrrolidin-3-ol is sourced from PubChem (CID 22227000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).