4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid

C23H27N3O2Si — CID 164933499

IUPAC4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid
SMILESC[Si]1(CCCC(=O)O)c2cc3c(cc2N=c2cc4c(cc21)=NCCC4)CCCN3
InChIInChI=1S/C23H27N3O2Si/c1-29(10-4-7-23(27)28)21-13-17-15(5-2-8-24-17)11-19(21)26-20-12-16-6-3-9-25-18(16)14-22(20)29/h11-14,24H,2-10H2,1H3,(H,27,28)
InChIKeyJXOAGGQLZADCQX-UHFFFAOYSA-N
MW405.57 g/mol
LogP1.93
Rot. Bonds4

About 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid

4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid (PubChem CID 164933499) has the molecular formula C23H27N3O2Si and a molecular weight of 405.57 g/mol. Its IUPAC name is 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid
PubChem CID164933499
Molecular FormulaC23H27N3O2Si
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid
SMILESC[Si]1(CCCC(=O)O)c2cc3c(cc2N=c2cc4c(cc21)=NCCC4)CCCN3
InChIInChI=1S/C23H27N3O2Si/c1-29(10-4-7-23(27)28)21-13-17-15(5-2-8-24-17)11-19(21)26-20-12-16-6-3-9-25-18(16)14-22(20)29/h11-14,24H,2-10H2,1H3,(H,27,28)
InChIKeyJXOAGGQLZADCQX-UHFFFAOYSA-N
XLogP1.93
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
CID 46894595
2-(2,2-dimethyl-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
CID 126581154
7-hydroxy-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 171080337
N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide
CID 44542873
4-[[1-oxo-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-2-yl]amino]butanoic acid
CID 82257813
4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid
CID 67843540
6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
CID 169044181
4-[2-(2,3-dihydro-1H-indol-5-yl)ethylamino]butanoic acid
CID 82256904
3-(diethylamino)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one
CID 82050719
4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine
CID 68573534
1,2,3,4-tetrahydroquinolin-6-yl hexanoate
CID 23036154
3-[2-fluoro-4-[methyl(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoic acid
CID 59369261

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid?
The IUPAC name of 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid (CID 164933499) is 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid.
What is the SMILES notation for 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid?
The canonical SMILES for 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid is C[Si]1(CCCC(=O)O)c2cc3c(cc2N=c2cc4c(cc21)=NCCC4)CCCN3.
What is the InChIKey of 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid?
The InChIKey is JXOAGGQLZADCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2Si/c1-29(10-4-7-23(27)28)21-13-17-15(5-2-8-24-17)11-19(21)26-20-12-16-6-3-9-25-18(16)14-22(20)29/h11-14,24H,2-10H2,1H3,(H,27,28).
What are the key properties of 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid?
4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid has a molecular weight of 405.57 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid is sourced from PubChem (CID 164933499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).