(8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

C20H30N3P — CID 145300297

IUPAC(8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESC=CCP1CCC2C[C@H](c3cc(N4CCN(C)CC4)ccc32)N1C
InChIInChI=1S/C20H30N3P/c1-4-12-24-13-7-16-14-20(22(24)3)19-15-17(5-6-18(16)19)23-10-8-21(2)9-11-23/h4-6,15-16,20H,1,7-14H2,2-3H3/t16?,20-,24?/m1/s1
InChIKeyHCYJKGVORFFCSY-HYSRAYMDSA-N
MW343.46 g/mol
LogP3.89
Rot. Bonds3

About (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

(8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (PubChem CID 145300297) has the molecular formula C20H30N3P and a molecular weight of 343.46 g/mol. Its IUPAC name is (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
PubChem CID145300297
Molecular FormulaC20H30N3P
Molecular Weight343.46 g/mol
Exact Mass343.22
IUPAC Name(8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESC=CCP1CCC2C[C@H](c3cc(N4CCN(C)CC4)ccc32)N1C
InChIInChI=1S/C20H30N3P/c1-4-12-24-13-7-16-14-20(22(24)3)19-15-17(5-6-18(16)19)23-10-8-21(2)9-11-23/h4-6,15-16,20H,1,7-14H2,2-3H3/t16?,20-,24?/m1/s1
InChIKeyHCYJKGVORFFCSY-HYSRAYMDSA-N
XLogP3.89
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1R,8R)-10-(cyclohexylmethyl)-9-methyl-5-(4-methylpiperazin-1-yl)-9,10-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
CID 145300366
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085
prop-2-enyl N-methyl-N-[2-[(3R)-3-methyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate
CID 145300241
[4-[(1R,8R)-10-benzyl-9-methyl-9,10-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 145300330
cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 122578144
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
CID 143655183
(1S,9S,16R)-16,17-dimethyl-4,13-bis(4-methylpiperazin-1-yl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197504
cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067883
(E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one
CID 177370951
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067822

Frequently Asked Questions

What is the IUPAC name of (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (CID 145300297) is (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is C=CCP1CCC2C[C@H](c3cc(N4CCN(C)CC4)ccc32)N1C.
What is the InChIKey of (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is HCYJKGVORFFCSY-HYSRAYMDSA-N. The full InChI is InChI=1S/C20H30N3P/c1-4-12-24-13-7-16-14-20(22(24)3)19-15-17(5-6-18(16)19)23-10-8-21(2)9-11-23/h4-6,15-16,20H,1,7-14H2,2-3H3/t16?,20-,24?/m1/s1.
What are the key properties of (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
(8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 343.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-9-methyl-5-(4-methylpiperazin-1-yl)-10-prop-2-enyl-9-aza-10-phosphatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 145300297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).