(E)-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]-3-phenylprop-2-en-1-ol

C33H38N4O — CID 10074933

IUPAC(E)-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]-3-phenylprop-2-en-1-ol
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(O)/C=C/c6ccccc6)cc35)CCC4)CC2)c1
InChIInChI=1S/C33H38N4O/c1-24-12-14-34-32(21-24)36-19-17-35(18-20-36)16-13-29-25(2)37-15-6-9-27-22-28(23-30(29)33(27)37)31(38)11-10-26-7-4-3-5-8-26/h3-5,7-8,10-12,14,21-23,31,38H,6,9,13,15-20H2,1-2H3/b11-10+
InChIKeyKNMFFFIHVMNKGM-ZHACJKMWSA-N
MW506.69 g/mol
LogP5.71
Rot. Bonds7

About (E)-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]-3-phenylprop-2-en-1-ol

(E)-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]-3-phenylprop-2-en-1-ol (PubChem CID 10074933) has the molecular formula C33H38N4O and a molecular weight of 506.69 g/mol. Its IUPAC name is (E)-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]-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-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]-3-phenylprop-2-en-1-ol
PubChem CID10074933
Molecular FormulaC33H38N4O
Molecular Weight506.69 g/mol
Exact Mass506.30
IUPAC Name(E)-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]-3-phenylprop-2-en-1-ol
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(O)/C=C/c6ccccc6)cc35)CCC4)CC2)c1
InChIInChI=1S/C33H38N4O/c1-24-12-14-34-32(21-24)36-19-17-35(18-20-36)16-13-29-25(2)37-15-6-9-27-22-28(23-30(29)33(27)37)31(38)11-10-26-7-4-3-5-8-26/h3-5,7-8,10-12,14,21-23,31,38H,6,9,13,15-20H2,1-2H3/b11-10+
InChIKeyKNMFFFIHVMNKGM-ZHACJKMWSA-N
XLogP5.71
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-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]-3-phenylprop-2-en-1-ol with MolForge

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Related Compounds

2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 19018637
2-(4-methylphenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10049451
2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid
CID 10021372
1-(4-methyl-2-pyridinyl)-4-[2-[(4-methyl-2-pyridinyl)sulfanyl]ethyl]piperazine
CID 162408039
1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(4-methyl-2-pyridinyl)piperazine
CID 50985482
methyl 3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanoate
CID 80703579
1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
CID 72919693
2-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 171335725
[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166166
2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752
2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide
CID 63342411
2-(4-ethylpiperazin-1-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine
CID 112888421

Frequently Asked Questions

What is the IUPAC name of (E)-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]-3-phenylprop-2-en-1-ol?
The IUPAC name of (E)-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]-3-phenylprop-2-en-1-ol (CID 10074933) is (E)-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]-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E)-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]-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E)-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]-3-phenylprop-2-en-1-ol is Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(O)/C=C/c6ccccc6)cc35)CCC4)CC2)c1.
What is the InChIKey of (E)-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]-3-phenylprop-2-en-1-ol?
The InChIKey is KNMFFFIHVMNKGM-ZHACJKMWSA-N. The full InChI is InChI=1S/C33H38N4O/c1-24-12-14-34-32(21-24)36-19-17-35(18-20-36)16-13-29-25(2)37-15-6-9-27-22-28(23-30(29)33(27)37)31(38)11-10-26-7-4-3-5-8-26/h3-5,7-8,10-12,14,21-23,31,38H,6,9,13,15-20H2,1-2H3/b11-10+.
What are the key properties of (E)-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]-3-phenylprop-2-en-1-ol?
(E)-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]-3-phenylprop-2-en-1-ol has a molecular weight of 506.69 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 10074933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).