[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

C36H38N4O — CID 145300330

IUPAC[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
SMILESCN1[C@@H]2C[C@@H](CCN1Cc1ccccc1)c1ccc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)cc12
InChIInChI=1S/C36H38N4O/c1-37-35-24-31(18-19-40(37)26-27-8-4-2-5-9-27)33-17-16-32(25-34(33)35)38-20-22-39(23-21-38)36(41)30-14-12-29(13-15-30)28-10-6-3-7-11-28/h2-17,25,31,35H,18-24,26H2,1H3/t31-,35-/m1/s1
InChIKeyNZQXQKIXQGJHEL-CYEXUTLASA-N
MW542.73 g/mol
LogP6.60
Rot. Bonds5

About [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

[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 (PubChem CID 145300330) has the molecular formula C36H38N4O and a molecular weight of 542.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145300330
Molecular FormulaC36H38N4O
Molecular Weight542.73 g/mol
Exact Mass542.30
IUPAC Name[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
SMILESCN1[C@@H]2C[C@@H](CCN1Cc1ccccc1)c1ccc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)cc12
InChIInChI=1S/C36H38N4O/c1-37-35-24-31(18-19-40(37)26-27-8-4-2-5-9-27)33-17-16-32(25-34(33)35)38-20-22-39(23-21-38)36(41)30-14-12-29(13-15-30)28-10-6-3-7-11-28/h2-17,25,31,35H,18-24,26H2,1H3/t31-,35-/m1/s1
InChIKeyNZQXQKIXQGJHEL-CYEXUTLASA-N
XLogP6.60
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1[C@@H]2C[C@@H](CCN1Cc1ccccc1)c1ccc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)cc12.
What is the InChIKey of [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?
The InChIKey is NZQXQKIXQGJHEL-CYEXUTLASA-N. The full InChI is InChI=1S/C36H38N4O/c1-37-35-24-31(18-19-40(37)26-27-8-4-2-5-9-27)33-17-16-32(25-34(33)35)38-20-22-39(23-21-38)36(41)30-14-12-29(13-15-30)28-10-6-3-7-11-28/h2-17,25,31,35H,18-24,26H2,1H3/t31-,35-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 542.73 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145300330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).