3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C29H43N5O2 — CID 67403571

IUPAC3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCOc1cccc(C(=O)NC2CC3CCC(C2)N3C2C=CC=CN2CCCN2CCN(C)CC2)c1C
InChIInChI=1S/C29H43N5O2/c1-22-26(8-6-9-27(22)36-3)29(35)30-23-20-24-11-12-25(21-23)34(24)28-10-4-5-14-33(28)15-7-13-32-18-16-31(2)17-19-32/h4-6,8-10,14,23-25,28H,7,11-13,15-21H2,1-3H3,(H,30,35)
InChIKeyQGPQZIWKKMMFTR-UHFFFAOYSA-N
MW493.70 g/mol
LogP3.08
Rot. Bonds8

About 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67403571) has the molecular formula C29H43N5O2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67403571
Molecular FormulaC29H43N5O2
Molecular Weight493.70 g/mol
Exact Mass493.34
IUPAC Name3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCOc1cccc(C(=O)NC2CC3CCC(C2)N3C2C=CC=CN2CCCN2CCN(C)CC2)c1C
InChIInChI=1S/C29H43N5O2/c1-22-26(8-6-9-27(22)36-3)29(35)30-23-20-24-11-12-25(21-23)34(24)28-10-4-5-14-33(28)15-7-13-32-18-16-31(2)17-19-32/h4-6,8-10,14,23-25,28H,7,11-13,15-21H2,1-3H3,(H,30,35)
InChIKeyQGPQZIWKKMMFTR-UHFFFAOYSA-N
XLogP3.08
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67403571) is 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is COc1cccc(C(=O)NC2CC3CCC(C2)N3C2C=CC=CN2CCCN2CCN(C)CC2)c1C.
What is the InChIKey of 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is QGPQZIWKKMMFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O2/c1-22-26(8-6-9-27(22)36-3)29(35)30-23-20-24-11-12-25(21-23)34(24)28-10-4-5-14-33(28)15-7-13-32-18-16-31(2)17-19-32/h4-6,8-10,14,23-25,28H,7,11-13,15-21H2,1-3H3,(H,30,35).
What are the key properties of 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 493.70 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-N-[8-[1-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67403571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).