7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline

C31H33N5O2 — CID 175780781

IUPAC7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc5ccncc5c4)n3)CC2)nc2ccccc21
InChIInChI=1S/C31H33N5O2/c1-37-18-17-36-29-7-3-2-5-28(29)33-30(36)21-35-15-12-25(13-16-35)27-6-4-8-31(34-27)38-22-23-9-10-24-11-14-32-20-26(24)19-23/h2-11,14,19-20,25H,12-13,15-18,21-22H2,1H3
InChIKeyIAYBJTHUAJNFFP-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.58
Rot. Bonds9

About 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline

7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline (PubChem CID 175780781) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline.

Molecular Properties

Compound Name7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline
PubChem CID175780781
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc5ccncc5c4)n3)CC2)nc2ccccc21
InChIInChI=1S/C31H33N5O2/c1-37-18-17-36-29-7-3-2-5-28(29)33-30(36)21-35-15-12-25(13-16-35)27-6-4-8-31(34-27)38-22-23-9-10-24-11-14-32-20-26(24)19-23/h2-11,14,19-20,25H,12-13,15-18,21-22H2,1H3
InChIKeyIAYBJTHUAJNFFP-UHFFFAOYSA-N
XLogP5.58
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline?
The IUPAC name of 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline (CID 175780781) is 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline.
What is the SMILES notation for 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline?
The canonical SMILES for 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline is COCCn1c(CN2CCC(c3cccc(OCc4ccc5ccncc5c4)n3)CC2)nc2ccccc21.
What is the InChIKey of 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline?
The InChIKey is IAYBJTHUAJNFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-37-18-17-36-29-7-3-2-5-28(29)33-30(36)21-35-15-12-25(13-16-35)27-6-4-8-31(34-27)38-22-23-9-10-24-11-14-32-20-26(24)19-23/h2-11,14,19-20,25H,12-13,15-18,21-22H2,1H3.
What are the key properties of 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline?
7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline has a molecular weight of 507.64 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[1-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]isoquinoline is sourced from PubChem (CID 175780781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).