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-ol

C28H38N4O — CID 11744303

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-ol
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(O)C(C)C)cc35)CCC4)CC2)c1
InChIInChI=1S/C28H38N4O/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/h7,9,16-19,28,33H,5-6,8,10-15H2,1-4H3
InChIKeyDZJOJNOUNUUCOM-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.65
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-ol

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-ol (PubChem CID 11744303) has the molecular formula C28H38N4O and a molecular weight of 446.64 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-ol.

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-ol
PubChem CID11744303
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
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-ol
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(O)C(C)C)cc35)CCC4)CC2)c1
InChIInChI=1S/C28H38N4O/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/h7,9,16-19,28,33H,5-6,8,10-15H2,1-4H3
InChIKeyDZJOJNOUNUUCOM-UHFFFAOYSA-N
XLogP4.65
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
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-ol?
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-ol (CID 11744303) 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-ol.
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-ol?
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-ol 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-ol?
The InChIKey is DZJOJNOUNUUCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O/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/h7,9,16-19,28,33H,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-ol?
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-ol has a molecular weight of 446.64 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 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-ol is sourced from PubChem (CID 11744303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).