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

C24H30N4 — CID 10090830

IUPAC2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1cccc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4)CC2)n1
InChIInChI=1S/C24H30N4/c1-18-6-3-10-23(25-18)27-16-14-26(15-17-27)13-11-21-19(2)28-12-5-8-20-7-4-9-22(21)24(20)28/h3-4,6-7,9-10H,5,8,11-17H2,1-2H3
InChIKeyXOKSCHCXXBHOGH-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.96
Rot. Bonds4

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

2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10090830) has the molecular formula C24H30N4 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10090830
Molecular FormulaC24H30N4
Molecular Weight374.53 g/mol
Exact Mass374.25
IUPAC Name2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1cccc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4)CC2)n1
InChIInChI=1S/C24H30N4/c1-18-6-3-10-23(25-18)27-16-14-26(15-17-27)13-11-21-19(2)28-12-5-8-20-7-4-9-22(21)24(20)28/h3-4,6-7,9-10H,5,8,11-17H2,1-2H3
InChIKeyXOKSCHCXXBHOGH-UHFFFAOYSA-N
XLogP3.96
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-[2-[4-(6-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 2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10090830) is 2-methyl-3-[2-[4-(6-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 2-methyl-3-[2-[4-(6-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 2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1cccc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4)CC2)n1.
What is the InChIKey of 2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is XOKSCHCXXBHOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4/c1-18-6-3-10-23(25-18)27-16-14-26(15-17-27)13-11-21-19(2)28-12-5-8-20-7-4-9-22(21)24(20)28/h3-4,6-7,9-10H,5,8,11-17H2,1-2H3.
What are the key properties of 2-methyl-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-methyl-3-[2-[4-(6-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 374.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[4-(6-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 10090830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).