8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C28H24ClN5O2 — CID 46328093

IUPAC8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H24ClN5O2/c29-22-7-2-8-23(18-22)31-13-15-32(16-14-31)27(35)21-6-1-5-20(17-21)19-34-26-24(9-3-11-30-26)33-12-4-10-25(33)28(34)36/h1-12,17-18H,13-16,19H2
InChIKeyKBAUQGSKERQDNF-UHFFFAOYSA-N
MW497.99 g/mol
LogP4.31
Rot. Bonds4

About 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 46328093) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID46328093
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Name8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H24ClN5O2/c29-22-7-2-8-23(18-22)31-13-15-32(16-14-31)27(35)21-6-1-5-20(17-21)19-34-26-24(9-3-11-30-26)33-12-4-10-25(33)28(34)36/h1-12,17-18H,13-16,19H2
InChIKeyKBAUQGSKERQDNF-UHFFFAOYSA-N
XLogP4.31
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Related Compounds

8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 50757305
N-(3-chlorophenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274067
N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553394
1-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9208433
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
1-benzyl-3-[4-(3-chlorobenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837505
N-[2-(diethylamino)ethyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328097
5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one
CID 22522580
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]methanone
CID 109166494
3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46328116
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449
8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 46273961

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 46328093) is 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is O=C(c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is KBAUQGSKERQDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2/c29-22-7-2-8-23(18-22)31-13-15-32(16-14-31)27(35)21-6-1-5-20(17-21)19-34-26-24(9-3-11-30-26)33-12-4-10-25(33)28(34)36/h1-12,17-18H,13-16,19H2.
What are the key properties of 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 497.99 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 46328093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).