2-methyl-1-[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]propan-1-one

C28H36N4O — CID 10049131

IUPAC2-methyl-1-[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]propan-1-one
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(=O)C(C)C)cc35)CCC4)CC2)c1
InChIInChI=1S/C28H36N4O/c1-19(2)28(33)23-17-22-6-5-10-32-21(4)24(25(18-23)27(22)32)8-11-30-12-14-31(15-13-30)26-16-20(3)7-9-29-26/h7,9,16-19H,5-6,8,10-15H2,1-4H3
InChIKeyNDBQZFRSLADIGF-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.80
Rot. Bonds6

About 2-methyl-1-[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]propan-1-one

2-methyl-1-[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]propan-1-one (PubChem CID 10049131) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-methyl-1-[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]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[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]propan-1-one
PubChem CID10049131
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name2-methyl-1-[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]propan-1-one
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(=O)C(C)C)cc35)CCC4)CC2)c1
InChIInChI=1S/C28H36N4O/c1-19(2)28(33)23-17-22-6-5-10-32-21(4)24(25(18-23)27(22)32)8-11-30-12-14-31(15-13-30)26-16-20(3)7-9-29-26/h7,9,16-19H,5-6,8,10-15H2,1-4H3
InChIKeyNDBQZFRSLADIGF-UHFFFAOYSA-N
XLogP4.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[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]propan-1-one?
The IUPAC name of 2-methyl-1-[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]propan-1-one (CID 10049131) is 2-methyl-1-[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]propan-1-one.
What is the SMILES notation for 2-methyl-1-[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]propan-1-one?
The canonical SMILES for 2-methyl-1-[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]propan-1-one is Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(=O)C(C)C)cc35)CCC4)CC2)c1.
What is the InChIKey of 2-methyl-1-[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]propan-1-one?
The InChIKey is NDBQZFRSLADIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-19(2)28(33)23-17-22-6-5-10-32-21(4)24(25(18-23)27(22)32)8-11-30-12-14-31(15-13-30)26-16-20(3)7-9-29-26/h7,9,16-19H,5-6,8,10-15H2,1-4H3.
What are the key properties of 2-methyl-1-[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]propan-1-one?
2-methyl-1-[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]propan-1-one has a molecular weight of 444.62 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[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]propan-1-one is sourced from PubChem (CID 10049131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).