(1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C37H47N3 — CID 11226395

IUPAC(1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCCCC[C@@H]1c2nc(-c3cccc(-c4ccc5c(n4)[C@@H](CCCC)[C@H]4C[C@@H]5C4(C)C)n3)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C37H47N3/c1-7-9-12-22-26-20-28(36(26,3)4)24-16-18-32(39-34(22)24)30-14-11-15-31(38-30)33-19-17-25-29-21-27(37(29,5)6)23(13-10-8-2)35(25)40-33/h11,14-19,22-23,26-29H,7-10,12-13,20-21H2,1-6H3/t22-,23-,26+,27+,28-,29-/m0/s1
InChIKeyVHQHXGAVUKZZNA-XSCGWRTJSA-N
MW533.80 g/mol
LogP10.04
Rot. Bonds8

About (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 11226395) has the molecular formula C37H47N3 and a molecular weight of 533.80 g/mol. Its IUPAC name is (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID11226395
Molecular FormulaC37H47N3
Molecular Weight533.80 g/mol
Exact Mass533.38
IUPAC Name(1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCCCC[C@@H]1c2nc(-c3cccc(-c4ccc5c(n4)[C@@H](CCCC)[C@H]4C[C@@H]5C4(C)C)n3)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C37H47N3/c1-7-9-12-22-26-20-28(36(26,3)4)24-16-18-32(39-34(22)24)30-14-11-15-31(38-30)33-19-17-25-29-21-27(37(29,5)6)23(13-10-8-2)35(25)40-33/h11,14-19,22-23,26-29H,7-10,12-13,20-21H2,1-6H3/t22-,23-,26+,27+,28-,29-/m0/s1
InChIKeyVHQHXGAVUKZZNA-XSCGWRTJSA-N
XLogP10.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 11226395) is (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CCCC[C@@H]1c2nc(-c3cccc(-c4ccc5c(n4)[C@@H](CCCC)[C@H]4C[C@@H]5C4(C)C)n3)ccc2[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is VHQHXGAVUKZZNA-XSCGWRTJSA-N. The full InChI is InChI=1S/C37H47N3/c1-7-9-12-22-26-20-28(36(26,3)4)24-16-18-32(39-34(22)24)30-14-11-15-31(38-30)33-19-17-25-29-21-27(37(29,5)6)23(13-10-8-2)35(25)40-33/h11,14-19,22-23,26-29H,7-10,12-13,20-21H2,1-6H3/t22-,23-,26+,27+,28-,29-/m0/s1.
What are the key properties of (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 533.80 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R)-8-butyl-5-[6-[(1R,8S,9R)-8-butyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 11226395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).