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3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine

C29H31N3 — CID 159840719

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine
SMILESCc1cccc(C2=CCc3ncc(-c4ccc(CN5C6CCC5CN(C)C6)cc4)cc32)c1
InChIInChI=1S/C29H31N3/c1-20-4-3-5-23(14-20)27-12-13-29-28(27)15-24(16-30-29)22-8-6-21(7-9-22)17-32-25-10-11-26(32)19-31(2)18-25/h3-9,12,14-16,25-26H,10-11,13,17-19H2,1-2H3
InChIKeyAIUMKMBBKIIAPZ-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.32
Rot. Bonds4

About 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine

3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine (PubChem CID 159840719) has the molecular formula C29H31N3 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine
PubChem CID159840719
Molecular FormulaC29H31N3
Molecular Weight421.59 g/mol
Exact Mass421.25
IUPAC Name3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine
SMILESCc1cccc(C2=CCc3ncc(-c4ccc(CN5C6CCC5CN(C)C6)cc4)cc32)c1
InChIInChI=1S/C29H31N3/c1-20-4-3-5-23(14-20)27-12-13-29-28(27)15-24(16-30-29)22-8-6-21(7-9-22)17-32-25-10-11-26(32)19-31(2)18-25/h3-9,12,14-16,25-26H,10-11,13,17-19H2,1-2H3
InChIKeyAIUMKMBBKIIAPZ-UHFFFAOYSA-N
XLogP5.32
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine?
The IUPAC name of 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine (CID 159840719) is 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine.
What is the SMILES notation for 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine?
The canonical SMILES for 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine is Cc1cccc(C2=CCc3ncc(-c4ccc(CN5C6CCC5CN(C)C6)cc4)cc32)c1.
What is the InChIKey of 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine?
The InChIKey is AIUMKMBBKIIAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3/c1-20-4-3-5-23(14-20)27-12-13-29-28(27)15-24(16-30-29)22-8-6-21(7-9-22)17-32-25-10-11-26(32)19-31(2)18-25/h3-9,12,14-16,25-26H,10-11,13,17-19H2,1-2H3.
What are the key properties of 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine?
3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine has a molecular weight of 421.59 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-5-(3-methylphenyl)-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 159840719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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