6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene

C29H39N5 — CID 137400670

IUPAC6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene
SMILESCc1ccc(CC2CN3C(=NCN3C)C=C3N(CCc4ccccc4)C(CC(C)C)CN32)cc1
InChIInChI=1S/C29H39N5/c1-22(2)16-26-19-33-27(17-25-12-10-23(3)11-13-25)20-34-28(30-21-31(34)4)18-29(33)32(26)15-14-24-8-6-5-7-9-24/h5-13,18,22,26-27H,14-17,19-21H2,1-4H3
InChIKeyCDIPEWXWSOAJPP-UHFFFAOYSA-N
MW457.67 g/mol
LogP4.55
Rot. Bonds7

About 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene

6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene (PubChem CID 137400670) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene.

Molecular Properties

Compound Name6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene
PubChem CID137400670
Molecular FormulaC29H39N5
Molecular Weight457.67 g/mol
Exact Mass457.32
IUPAC Name6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene
SMILESCc1ccc(CC2CN3C(=NCN3C)C=C3N(CCc4ccccc4)C(CC(C)C)CN32)cc1
InChIInChI=1S/C29H39N5/c1-22(2)16-26-19-33-27(17-25-12-10-23(3)11-13-25)20-34-28(30-21-31(34)4)18-29(33)32(26)15-14-24-8-6-5-7-9-24/h5-13,18,22,26-27H,14-17,19-21H2,1-4H3
InChIKeyCDIPEWXWSOAJPP-UHFFFAOYSA-N
XLogP4.55
TPSA25.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene with MolForge

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Related Compounds

4-[[(5R,8R,11R)-8-benzyl-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol
CID 132531430
4-[[(5S,8S,11S)-8-benzyl-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol
CID 122181108
4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol
CID 132531420
5-methyl-2-(2-methylpropyl)-1-(3-phenylpropyl)piperazine
CID 64845965
3,6-dibenzyl-7-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
CID 100961617
(2R)-2-benzyl-1-methylaziridine
CID 87174257
5-benzyl-1-(2-methoxyethyl)-2-(2-methylpropyl)piperazine
CID 64847819
3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741259
(3S)-3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 795685
(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione
CID 51359488
2-benzyl-1,5-dimethylpiperazine
CID 64844005
2-cyclopropyl-5-(2-methylpropyl)-1-(2-phenylethyl)piperazine
CID 64849130

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene?
The IUPAC name of 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene (CID 137400670) is 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene.
What is the SMILES notation for 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene?
The canonical SMILES for 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene is Cc1ccc(CC2CN3C(=NCN3C)C=C3N(CCc4ccccc4)C(CC(C)C)CN32)cc1.
What is the InChIKey of 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene?
The InChIKey is CDIPEWXWSOAJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5/c1-22(2)16-26-19-33-27(17-25-12-10-23(3)11-13-25)20-34-28(30-21-31(34)4)18-29(33)32(26)15-14-24-8-6-5-7-9-24/h5-13,18,22,26-27H,14-17,19-21H2,1-4H3.
What are the key properties of 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene?
6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene has a molecular weight of 457.67 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene is sourced from PubChem (CID 137400670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).