3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol

C27H40N4O3 — CID 132767798

IUPAC3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
SMILESCOc1cc(CN(C)CC2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCC(C)CC1
InChIInChI=1S/C27H40N4O3/c1-22-9-13-30(14-10-22)16-17-34-24-8-7-23(18-25(24)33-3)19-29(2)20-27(32)11-15-31(21-27)26-6-4-5-12-28-26/h4-8,12,18,22,32H,9-11,13-17,19-21H2,1-3H3
InChIKeyJRDDRLXWMGXXHX-UHFFFAOYSA-N
MW468.64 g/mol
LogP3.27
Rot. Bonds10

About 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol

3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol (PubChem CID 132767798) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
PubChem CID132767798
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
SMILESCOc1cc(CN(C)CC2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCC(C)CC1
InChIInChI=1S/C27H40N4O3/c1-22-9-13-30(14-10-22)16-17-34-24-8-7-23(18-25(24)33-3)19-29(2)20-27(32)11-15-31(21-27)26-6-4-5-12-28-26/h4-8,12,18,22,32H,9-11,13-17,19-21H2,1-3H3
InChIKeyJRDDRLXWMGXXHX-UHFFFAOYSA-N
XLogP3.27
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol?
The IUPAC name of 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol (CID 132767798) is 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol.
What is the SMILES notation for 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol?
The canonical SMILES for 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol is COc1cc(CN(C)CC2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCC(C)CC1.
What is the InChIKey of 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol?
The InChIKey is JRDDRLXWMGXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-22-9-13-30(14-10-22)16-17-34-24-8-7-23(18-25(24)33-3)19-29(2)20-27(32)11-15-31(21-27)26-6-4-5-12-28-26/h4-8,12,18,22,32H,9-11,13-17,19-21H2,1-3H3.
What are the key properties of 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol?
3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol has a molecular weight of 468.64 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol is sourced from PubChem (CID 132767798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).