12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C32H31N5O3 — CID 136642683

IUPAC12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESO=C(Cc1cccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C32H31N5O3/c38-26(36-14-16-37(17-15-36)32(40)22-12-13-22)19-20-6-4-9-23(18-20)27-29(21-7-2-1-3-8-21)33-25-11-5-10-24-28(25)30(27)34-35-31(24)39/h1-11,18,22,27,29,33H,12-17,19H2,(H,35,39)
InChIKeyBGTALOWPJSIBKY-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.85
Rot. Bonds5

About 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 136642683) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID136642683
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESO=C(Cc1cccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C32H31N5O3/c38-26(36-14-16-37(17-15-36)32(40)22-12-13-22)19-20-6-4-9-23(18-20)27-29(21-7-2-1-3-8-21)33-25-11-5-10-24-28(25)30(27)34-35-31(24)39/h1-11,18,22,27,29,33H,12-17,19H2,(H,35,39)
InChIKeyBGTALOWPJSIBKY-UHFFFAOYSA-N
XLogP3.85
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 144538057
12-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-11-[4-[(dimethylamino)methyl]phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]phenyl]-11-[4-(hydroxymethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-(4-ethylphenyl)-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;7-methyl-11,12-diphenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-[4-(morpholin-4-ylmethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 158973633
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 43009927
4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 118556646
2-phenyl-1-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 1331173
1-methyl-4-[4-(2-phenylacetyl)piperazine-1-carbonyl]piperidin-2-one
CID 146123827
1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 113003721

Frequently Asked Questions

What is the IUPAC name of 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 136642683) is 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is O=C(Cc1cccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is BGTALOWPJSIBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c38-26(36-14-16-37(17-15-36)32(40)22-12-13-22)19-20-6-4-9-23(18-20)27-29(21-7-2-1-3-8-21)33-25-11-5-10-24-28(25)30(27)34-35-31(24)39/h1-11,18,22,27,29,33H,12-17,19H2,(H,35,39).
What are the key properties of 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 533.63 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 136642683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).