2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C39H55N5O2 — CID 10484082

IUPAC2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCCN(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC)CC1
InChIInChI=1S/C39H55N5O2/c1-3-44(36-21-27-43(28-22-36)30-32-29-41-23-19-37(32)46-2)25-14-6-4-5-13-24-42-26-20-35(31-42)39(38(40)45,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-19,23,29,35-36H,3-6,13-14,20-22,24-28,30-31H2,1-2H3,(H2,40,45)/t35-/m1/s1
InChIKeySNYVJQHKZFBGLU-PGUFJCEWSA-N
MW625.90 g/mol
LogP6.12
Rot. Bonds17

About 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 10484082) has the molecular formula C39H55N5O2 and a molecular weight of 625.90 g/mol. Its IUPAC name is 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID10484082
Molecular FormulaC39H55N5O2
Molecular Weight625.90 g/mol
Exact Mass625.44
IUPAC Name2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCCN(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC)CC1
InChIInChI=1S/C39H55N5O2/c1-3-44(36-21-27-43(28-22-36)30-32-29-41-23-19-37(32)46-2)25-14-6-4-5-13-24-42-26-20-35(31-42)39(38(40)45,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-19,23,29,35-36H,3-6,13-14,20-22,24-28,30-31H2,1-2H3,(H2,40,45)/t35-/m1/s1
InChIKeySNYVJQHKZFBGLU-PGUFJCEWSA-N
XLogP6.12
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.90
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 10484082) is 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is CCN(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC)CC1.
What is the InChIKey of 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is SNYVJQHKZFBGLU-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H55N5O2/c1-3-44(36-21-27-43(28-22-36)30-32-29-41-23-19-37(32)46-2)25-14-6-4-5-13-24-42-26-20-35(31-42)39(38(40)45,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-19,23,29,35-36H,3-6,13-14,20-22,24-28,30-31H2,1-2H3,(H2,40,45)/t35-/m1/s1.
What are the key properties of 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 625.90 g/mol, XLogP of 6.12, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[7-[ethyl-[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 10484082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).