4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid

C38H53N7O4Si2 — CID 66980347

IUPAC4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c2c(nc3c(-c4ccc(-c5ccccc5)nc4)cnn13)N(C1CCN(C(=O)O)CC1)CC=C2
InChIInChI=1S/C38H53N7O4Si2/c1-50(2,3)23-21-48-27-43(28-49-22-24-51(4,5)6)37-32-13-10-18-44(31-16-19-42(20-17-31)38(46)47)35(32)41-36-33(26-40-45(36)37)30-14-15-34(39-25-30)29-11-8-7-9-12-29/h7-15,25-26,31H,16-24,27-28H2,1-6H3,(H,46,47)
InChIKeyWSVOHOQOKWWDGS-UHFFFAOYSA-N
MW728.06 g/mol
LogP7.86
Rot. Bonds14

About 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid

4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid (PubChem CID 66980347) has the molecular formula C38H53N7O4Si2 and a molecular weight of 728.06 g/mol. Its IUPAC name is 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid
PubChem CID66980347
Molecular FormulaC38H53N7O4Si2
Molecular Weight728.06 g/mol
Exact Mass727.37
IUPAC Name4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c2c(nc3c(-c4ccc(-c5ccccc5)nc4)cnn13)N(C1CCN(C(=O)O)CC1)CC=C2
InChIInChI=1S/C38H53N7O4Si2/c1-50(2,3)23-21-48-27-43(28-49-22-24-51(4,5)6)37-32-13-10-18-44(31-16-19-42(20-17-31)38(46)47)35(32)41-36-33(26-40-45(36)37)30-14-15-34(39-25-30)29-11-8-7-9-12-29/h7-15,25-26,31H,16-24,27-28H2,1-6H3,(H,46,47)
InChIKeyWSVOHOQOKWWDGS-UHFFFAOYSA-N
XLogP7.86
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.06
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid (CID 66980347) is 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c2c(nc3c(-c4ccc(-c5ccccc5)nc4)cnn13)N(C1CCN(C(=O)O)CC1)CC=C2.
What is the InChIKey of 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid?
The InChIKey is WSVOHOQOKWWDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N7O4Si2/c1-50(2,3)23-21-48-27-43(28-49-22-24-51(4,5)6)37-32-13-10-18-44(31-16-19-42(20-17-31)38(46)47)35(32)41-36-33(26-40-45(36)37)30-14-15-34(39-25-30)29-11-8-7-9-12-29/h7-15,25-26,31H,16-24,27-28H2,1-6H3,(H,46,47).
What are the key properties of 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid?
4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid has a molecular weight of 728.06 g/mol, XLogP of 7.86, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-phenyl-3-pyridinyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-13-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66980347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).