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-amine

C24H31N5 — CID 10452955

IUPAC2-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-amine
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(N)cc35)CCC4)CC2)c1
InChIInChI=1S/C24H31N5/c1-17-5-7-26-23(14-17)28-12-10-27(11-13-28)9-6-21-18(2)29-8-3-4-19-15-20(25)16-22(21)24(19)29/h5,7,14-16H,3-4,6,8-13,25H2,1-2H3
InChIKeyJZXGLJFJTCZMCD-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.55
Rot. Bonds4

About 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-amine

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-amine (PubChem CID 10452955) has the molecular formula C24H31N5 and a molecular weight of 389.55 g/mol. Its IUPAC name is 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-amine.

Molecular Properties

Compound Name2-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-amine
PubChem CID10452955
Molecular FormulaC24H31N5
Molecular Weight389.55 g/mol
Exact Mass389.26
IUPAC Name2-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-amine
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(N)cc35)CCC4)CC2)c1
InChIInChI=1S/C24H31N5/c1-17-5-7-26-23(14-17)28-12-10-27(11-13-28)9-6-21-18(2)29-8-3-4-19-15-20(25)16-22(21)24(19)29/h5,7,14-16H,3-4,6,8-13,25H2,1-2H3
InChIKeyJZXGLJFJTCZMCD-UHFFFAOYSA-N
XLogP3.55
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-amine?
The IUPAC name of 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-amine (CID 10452955) is 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-amine.
What is the SMILES notation for 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-amine?
The canonical SMILES for 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-amine is Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(N)cc35)CCC4)CC2)c1.
What is the InChIKey of 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-amine?
The InChIKey is JZXGLJFJTCZMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5/c1-17-5-7-26-23(14-17)28-12-10-27(11-13-28)9-6-21-18(2)29-8-3-4-19-15-20(25)16-22(21)24(19)29/h5,7,14-16H,3-4,6,8-13,25H2,1-2H3.
What are the key properties of 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-amine?
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-amine has a molecular weight of 389.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-amine is sourced from PubChem (CID 10452955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).