12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C32H35N5O2 — CID 110188733

IUPAC12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCn1c(=O)c2cccn2c2nc(OCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21
InChIInChI=1S/C32H35N5O2/c1-2-36-27-16-17-29(33-31(27)37-19-9-15-28(37)32(36)38)39-24-10-18-34-20-22-35(23-21-34)30(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-9,11-17,19,30H,2,10,18,20-24H2,1H3
InChIKeyBERNHKVLENLGEP-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.85
Rot. Bonds9

About 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110188733) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID110188733
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCn1c(=O)c2cccn2c2nc(OCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21
InChIInChI=1S/C32H35N5O2/c1-2-36-27-16-17-29(33-31(27)37-19-9-15-28(37)32(36)38)39-24-10-18-34-20-22-35(23-21-34)30(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-9,11-17,19,30H,2,10,18,20-24H2,1H3
InChIKeyBERNHKVLENLGEP-UHFFFAOYSA-N
XLogP4.85
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-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-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188156
1-benzhydryl-4-butylpiperazine
CID 13416419
8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188160
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
1-benzhydryl-4-octylpiperazine
CID 12006583
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride
CID 67538552
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533
8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173116
4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 12020216
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
CID 110173140

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110188733) is 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCn1c(=O)c2cccn2c2nc(OCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21.
What is the InChIKey of 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is BERNHKVLENLGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-2-36-27-16-17-29(33-31(27)37-19-9-15-28(37)32(36)38)39-24-10-18-34-20-22-35(23-21-34)30(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-9,11-17,19,30H,2,10,18,20-24H2,1H3.
What are the key properties of 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 521.67 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).