8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C28H35N5O2 — CID 110173293

IUPAC8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCCc1ncc2c(=O)n(CCCN3CCC(Cc4ccccc4)CC3)c3ccc(OC)nc3n12
InChIInChI=1S/C28H35N5O2/c1-3-8-25-29-20-24-28(34)32(23-11-12-26(35-2)30-27(23)33(24)25)16-7-15-31-17-13-22(14-18-31)19-21-9-5-4-6-10-21/h4-6,9-12,20,22H,3,7-8,13-19H2,1-2H3
InChIKeyNVZHBVBTVDUAHK-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.35
Rot. Bonds9

About 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110173293) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID110173293
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCCc1ncc2c(=O)n(CCCN3CCC(Cc4ccccc4)CC3)c3ccc(OC)nc3n12
InChIInChI=1S/C28H35N5O2/c1-3-8-25-29-20-24-28(34)32(23-11-12-26(35-2)30-27(23)33(24)25)16-7-15-31-17-13-22(14-18-31)19-21-9-5-4-6-10-21/h4-6,9-12,20,22H,3,7-8,13-19H2,1-2H3
InChIKeyNVZHBVBTVDUAHK-UHFFFAOYSA-N
XLogP4.35
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[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-benzyl-1-methylpiperidin-1-ium-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 iodide
CID 110173364
2-[(4-benzylpiperidin-1-yl)methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 11280723
3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 127033889
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 4092882
N-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]ethanamine
CID 114333870
1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 66737741
3-benzyl-1-octylpyrrolidine
CID 58576677
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
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110173293) is 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCCc1ncc2c(=O)n(CCCN3CCC(Cc4ccccc4)CC3)c3ccc(OC)nc3n12.
What is the InChIKey of 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is NVZHBVBTVDUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-3-8-25-29-20-24-28(34)32(23-11-12-26(35-2)30-27(23)33(24)25)16-7-15-31-17-13-22(14-18-31)19-21-9-5-4-6-10-21/h4-6,9-12,20,22H,3,7-8,13-19H2,1-2H3.
What are the key properties of 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 473.62 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110173293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).