9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane

C29H39N5 — CID 123565649

IUPAC9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane
SMILESc1ccc2c(c1)nc(-c1ccn[nH]1)n2C1CC2CCCC(C1)N(C1CC3CCCCC(C3)C1)C2
InChIInChI=1S/C29H39N5/c1-2-7-21-14-20(6-1)15-24(16-21)33-19-22-8-5-9-23(33)18-25(17-22)34-28-11-4-3-10-26(28)31-29(34)27-12-13-30-32-27/h3-4,10-13,20-25H,1-2,5-9,14-19H2,(H,30,32)
InChIKeyLGANOPNFCZKQPV-UHFFFAOYSA-N
MW457.67 g/mol
LogP6.59
Rot. Bonds3

About 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane

9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane (PubChem CID 123565649) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane.

Molecular Properties

Compound Name9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane
PubChem CID123565649
Molecular FormulaC29H39N5
Molecular Weight457.67 g/mol
Exact Mass457.32
IUPAC Name9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane
SMILESc1ccc2c(c1)nc(-c1ccn[nH]1)n2C1CC2CCCC(C1)N(C1CC3CCCCC(C3)C1)C2
InChIInChI=1S/C29H39N5/c1-2-7-21-14-20(6-1)15-24(16-21)33-19-22-8-5-9-23(33)18-25(17-22)34-28-11-4-3-10-26(28)31-29(34)27-12-13-30-32-27/h3-4,10-13,20-25H,1-2,5-9,14-19H2,(H,30,32)
InChIKeyLGANOPNFCZKQPV-UHFFFAOYSA-N
XLogP6.59
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.67
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane?
The IUPAC name of 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane (CID 123565649) is 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane.
What is the SMILES notation for 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane?
The canonical SMILES for 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane is c1ccc2c(c1)nc(-c1ccn[nH]1)n2C1CC2CCCC(C1)N(C1CC3CCCCC(C3)C1)C2.
What is the InChIKey of 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane?
The InChIKey is LGANOPNFCZKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5/c1-2-7-21-14-20(6-1)15-24(16-21)33-19-22-8-5-9-23(33)18-25(17-22)34-28-11-4-3-10-26(28)31-29(34)27-12-13-30-32-27/h3-4,10-13,20-25H,1-2,5-9,14-19H2,(H,30,32).
What are the key properties of 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane?
9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane has a molecular weight of 457.67 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-bicyclo[4.3.1]decanyl)-3-[2-(1H-pyrazol-5-yl)benzimidazol-1-yl]-9-azabicyclo[3.3.2]decane is sourced from PubChem (CID 123565649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).