bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol

C35H36N4O — CID 135022757

IUPACbis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol
SMILESCC1(C)C2Cc3nc(-c4cccc(C(O)c5cccc(-c6ccc7c(n6)CC6CC7C6(C)C)n5)n4)ccc3C1C2
InChIInChI=1S/C35H36N4O/c1-34(2)19-15-23(34)21-11-13-27(38-31(21)17-19)25-7-5-9-29(36-25)33(40)30-10-6-8-26(37-30)28-14-12-22-24-16-20(35(24,3)4)18-32(22)39-28/h5-14,19-20,23-24,33,40H,15-18H2,1-4H3
InChIKeyBXZZNMMVJSERDF-UHFFFAOYSA-N
MW528.70 g/mol
LogP7.05
Rot. Bonds4

About bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol

bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol (PubChem CID 135022757) has the molecular formula C35H36N4O and a molecular weight of 528.70 g/mol. Its IUPAC name is bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Namebis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol
PubChem CID135022757
Molecular FormulaC35H36N4O
Molecular Weight528.70 g/mol
Exact Mass528.29
IUPAC Namebis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol
SMILESCC1(C)C2Cc3nc(-c4cccc(C(O)c5cccc(-c6ccc7c(n6)CC6CC7C6(C)C)n5)n4)ccc3C1C2
InChIInChI=1S/C35H36N4O/c1-34(2)19-15-23(34)21-11-13-27(38-31(21)17-19)25-7-5-9-29(36-25)33(40)30-10-6-8-26(37-30)28-14-12-22-24-16-20(35(24,3)4)18-32(22)39-28/h5-14,19-20,23-24,33,40H,15-18H2,1-4H3
InChIKeyBXZZNMMVJSERDF-UHFFFAOYSA-N
XLogP7.05
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol?
The IUPAC name of bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol (CID 135022757) is bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol.
What is the SMILES notation for bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol?
The canonical SMILES for bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol is CC1(C)C2Cc3nc(-c4cccc(C(O)c5cccc(-c6ccc7c(n6)CC6CC7C6(C)C)n5)n4)ccc3C1C2.
What is the InChIKey of bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol?
The InChIKey is BXZZNMMVJSERDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O/c1-34(2)19-15-23(34)21-11-13-27(38-31(21)17-19)25-7-5-9-29(36-25)33(40)30-10-6-8-26(37-30)28-14-12-22-24-16-20(35(24,3)4)18-32(22)39-28/h5-14,19-20,23-24,33,40H,15-18H2,1-4H3.
What are the key properties of bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol?
bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol has a molecular weight of 528.70 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 135022757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).