(5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene

C22H26N2 — CID 146507180

IUPAC(5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
SMILESC[C@@H]1C2CCc3cnnc(-c4ccc(C5CCC5)cc4)c3CC[C@H]21
InChIInChI=1S/C22H26N2/c1-14-19-10-9-18-13-23-24-22(21(18)12-11-20(14)19)17-7-5-16(6-8-17)15-3-2-4-15/h5-8,13-15,19-20H,2-4,9-12H2,1H3/t14-,19?,20+/m1/s1
InChIKeyREGZLOSYFTTZLP-XKCBZBSRSA-N
MW318.46 g/mol
LogP5.17
Rot. Bonds2

About (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene

(5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene (PubChem CID 146507180) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name(5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
PubChem CID146507180
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name(5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
SMILESC[C@@H]1C2CCc3cnnc(-c4ccc(C5CCC5)cc4)c3CC[C@H]21
InChIInChI=1S/C22H26N2/c1-14-19-10-9-18-13-23-24-22(21(18)12-11-20(14)19)17-7-5-16(6-8-17)15-3-2-4-15/h5-8,13-15,19-20H,2-4,9-12H2,1H3/t14-,19?,20+/m1/s1
InChIKeyREGZLOSYFTTZLP-XKCBZBSRSA-N
XLogP5.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-4-(4-cyclopentylphenyl)benzene;hydrogen peroxide
CID 175056737
6-(4-cyclobutylphenyl)pyridine-2-carboxamide
CID 144717319
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441
1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine
CID 82391415
4-(4-cyclobutylphenyl)-N-ethyl-5-methylpyrimidin-2-amine
CID 116506911
nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),22,24,26,28,30,33,35,37-octadecaene
CID 135033819
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
5-(4-cyclohexylphenyl)pyridin-2-amine
CID 62491509
4-(4-cyclobutylphenyl)benzoic acid
CID 116506494
[3-(4-cyclohexylphenyl)-5-methyl-1,2-oxazol-4-yl]methanol
CID 82371560
4-(4-cyclobutylphenyl)-2-cyclopropyl-5-methyl-1H-pyrimidin-6-one
CID 136770175
4-(4-cyclobutylphenyl)-5-methyl-N-propylpyrimidin-2-amine
CID 116506989

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene?
The IUPAC name of (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene (CID 146507180) is (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene.
What is the SMILES notation for (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene?
The canonical SMILES for (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene is C[C@@H]1C2CCc3cnnc(-c4ccc(C5CCC5)cc4)c3CC[C@H]21.
What is the InChIKey of (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene?
The InChIKey is REGZLOSYFTTZLP-XKCBZBSRSA-N. The full InChI is InChI=1S/C22H26N2/c1-14-19-10-9-18-13-23-24-22(21(18)12-11-20(14)19)17-7-5-16(6-8-17)15-3-2-4-15/h5-8,13-15,19-20H,2-4,9-12H2,1H3/t14-,19?,20+/m1/s1.
What are the key properties of (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene?
(5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene has a molecular weight of 318.46 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-10-(4-cyclobutylphenyl)-5-methyl-11,12-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 146507180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).