1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one

C32H44N4O — CID 10028958

IUPAC1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one
SMILESCCCCC1CCc2cc(C(=O)C(C)C)cc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23
InChIInChI=1S/C32H44N4O/c1-6-7-8-27-10-9-25-20-26(32(37)22(2)3)21-29-28(24(5)36(27)31(25)29)12-14-34-15-17-35(18-16-34)30-19-23(4)11-13-33-30/h11,13,19-22,27H,6-10,12,14-18H2,1-5H3
InChIKeyHGRLRYSQVKQOPB-UHFFFAOYSA-N
MW500.73 g/mol
LogP6.53
Rot. Bonds9

About 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one

1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one (PubChem CID 10028958) has the molecular formula C32H44N4O and a molecular weight of 500.73 g/mol. Its IUPAC name is 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one
PubChem CID10028958
Molecular FormulaC32H44N4O
Molecular Weight500.73 g/mol
Exact Mass500.35
IUPAC Name1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one
SMILESCCCCC1CCc2cc(C(=O)C(C)C)cc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23
InChIInChI=1S/C32H44N4O/c1-6-7-8-27-10-9-25-20-26(32(37)22(2)3)21-29-28(24(5)36(27)31(25)29)12-14-34-15-17-35(18-16-34)30-19-23(4)11-13-33-30/h11,13,19-22,27H,6-10,12,14-18H2,1-5H3
InChIKeyHGRLRYSQVKQOPB-UHFFFAOYSA-N
XLogP6.53
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one (CID 10028958) is 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one is CCCCC1CCc2cc(C(=O)C(C)C)cc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23.
What is the InChIKey of 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one?
The InChIKey is HGRLRYSQVKQOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O/c1-6-7-8-27-10-9-25-20-26(32(37)22(2)3)21-29-28(24(5)36(27)31(25)29)12-14-34-15-17-35(18-16-34)30-19-23(4)11-13-33-30/h11,13,19-22,27H,6-10,12,14-18H2,1-5H3.
What are the key properties of 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one?
1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one has a molecular weight of 500.73 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-butyl-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)-tetraen-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 10028958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).