11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C29H40N4O — CID 10367009

IUPAC11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCCCCC1CCc2cc(OC)cc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23
InChIInChI=1S/C29H40N4O/c1-5-6-7-24-9-8-23-19-25(34-4)20-27-26(22(3)33(24)29(23)27)11-13-31-14-16-32(17-15-31)28-18-21(2)10-12-30-28/h10,12,18-20,24H,5-9,11,13-17H2,1-4H3
InChIKeyFEMWGJLEXOCVFL-UHFFFAOYSA-N
MW460.67 g/mol
LogP5.70
Rot. Bonds8

About 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10367009) has the molecular formula C29H40N4O and a molecular weight of 460.67 g/mol. Its IUPAC name is 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10367009
Molecular FormulaC29H40N4O
Molecular Weight460.67 g/mol
Exact Mass460.32
IUPAC Name11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCCCCC1CCc2cc(OC)cc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23
InChIInChI=1S/C29H40N4O/c1-5-6-7-24-9-8-23-19-25(34-4)20-27-26(22(3)33(24)29(23)27)11-13-31-14-16-32(17-15-31)28-18-21(2)10-12-30-28/h10,12,18-20,24H,5-9,11,13-17H2,1-4H3
InChIKeyFEMWGJLEXOCVFL-UHFFFAOYSA-N
XLogP5.70
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10367009) is 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CCCCC1CCc2cc(OC)cc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23.
What is the InChIKey of 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is FEMWGJLEXOCVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O/c1-5-6-7-24-9-8-23-19-25(34-4)20-27-26(22(3)33(24)29(23)27)11-13-31-14-16-32(17-15-31)28-18-21(2)10-12-30-28/h10,12,18-20,24H,5-9,11,13-17H2,1-4H3.
What are the key properties of 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 460.67 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-6-methoxy-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10367009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).