(8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone

C26H25N5O — CID 166114835

IUPAC(8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone
SMILESO=C(c1cncc2[nH]cnc12)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N5O/c32-26(22-13-27-14-23-24(22)29-17-28-23)30-15-20-11-12-21(16-30)31(20)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13-14,17,20-21,25H,11-12,15-16H2,(H,28,29)
InChIKeyBIXKYNQACVHJNB-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.04
Rot. Bonds4

About (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone

(8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone (PubChem CID 166114835) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone.

Molecular Properties

Compound Name(8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone
PubChem CID166114835
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name(8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone
SMILESO=C(c1cncc2[nH]cnc12)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N5O/c32-26(22-13-27-14-23-24(22)29-17-28-23)30-15-20-11-12-21(16-30)31(20)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13-14,17,20-21,25H,11-12,15-16H2,(H,28,29)
InChIKeyBIXKYNQACVHJNB-UHFFFAOYSA-N
XLogP4.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone?
The IUPAC name of (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone (CID 166114835) is (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone.
What is the SMILES notation for (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone?
The canonical SMILES for (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone is O=C(c1cncc2[nH]cnc12)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone?
The InChIKey is BIXKYNQACVHJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c32-26(22-13-27-14-23-24(22)29-17-28-23)30-15-20-11-12-21(16-30)31(20)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13-14,17,20-21,25H,11-12,15-16H2,(H,28,29).
What are the key properties of (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone?
(8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone has a molecular weight of 423.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone is sourced from PubChem (CID 166114835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).