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

C29H38IN5O2 — CID 110173364

IUPAC8-[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
SMILESCCc1nc(C)c2c(=O)n(CCC[N+]3(C)CCC(Cc4ccccc4)CC3)c3ccc(OC)nc3n12.[I-]
InChIInChI=1S/C29H38N5O2.HI/c1-5-25-30-21(2)27-29(35)32(24-12-13-26(36-4)31-28(24)33(25)27)16-9-17-34(3)18-14-23(15-19-34)20-22-10-7-6-8-11-22;/h6-8,10-13,23H,5,9,14-20H2,1-4H3;1H/q+1;/p-1
InChIKeyNGXBPGJFVBPHRX-UHFFFAOYSA-M
MW615.56 g/mol
LogP1.42
Rot. Bonds8

About 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

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 (PubChem CID 110173364) has the molecular formula C29H38IN5O2 and a molecular weight of 615.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID110173364
Molecular FormulaC29H38IN5O2
Molecular Weight615.56 g/mol
Exact Mass615.21
IUPAC Name8-[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
SMILESCCc1nc(C)c2c(=O)n(CCC[N+]3(C)CCC(Cc4ccccc4)CC3)c3ccc(OC)nc3n12.[I-]
InChIInChI=1S/C29H38N5O2.HI/c1-5-25-30-21(2)27-29(35)32(24-12-13-26(36-4)31-28(24)33(25)27)16-9-17-34(3)18-14-23(15-19-34)20-22-10-7-6-8-11-22;/h6-8,10-13,23H,5,9,14-20H2,1-4H3;1H/q+1;/p-1
InChIKeyNGXBPGJFVBPHRX-UHFFFAOYSA-M
XLogP1.42
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.56
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

8-[3-[4-[2-(dipropylamino)ethyl]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 110173232
3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110173130
3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110173217
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
8-cyclohexyl-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 10291025
12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188847
8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-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 dichloride
CID 110173203
4-benzyl-1-hexyl-1-methylpiperidin-1-ium
CID 59019099
3-ethyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 24802718
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
3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
CID 110173169
3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(C)c2c(=O)n(CCC[N+]3(C)CCC(Cc4ccccc4)CC3)c3ccc(OC)nc3n12.[I-].
What is the InChIKey of 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?
The InChIKey is NGXBPGJFVBPHRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H38N5O2.HI/c1-5-25-30-21(2)27-29(35)32(24-12-13-26(36-4)31-28(24)33(25)27)16-9-17-34(3)18-14-23(15-19-34)20-22-10-7-6-8-11-22;/h6-8,10-13,23H,5,9,14-20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 615.56 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110173364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).