6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid

C21H24N4O3 — CID 139916092

IUPAC6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid
SMILESCc1ccnc2c1N(CCCCCC(=O)O)C(=O)c1cccnc1N2C1CC1
InChIInChI=1S/C21H24N4O3/c1-14-10-12-23-20-18(14)24(13-4-2-3-7-17(26)27)21(28)16-6-5-11-22-19(16)25(20)15-8-9-15/h5-6,10-12,15H,2-4,7-9,13H2,1H3,(H,26,27)
InChIKeyVZWSGPKZSWDJDG-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.69
Rot. Bonds7

About 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid

6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid (PubChem CID 139916092) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid
PubChem CID139916092
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid
SMILESCc1ccnc2c1N(CCCCCC(=O)O)C(=O)c1cccnc1N2C1CC1
InChIInChI=1S/C21H24N4O3/c1-14-10-12-23-20-18(14)24(13-4-2-3-7-17(26)27)21(28)16-6-5-11-22-19(16)25(20)15-8-9-15/h5-6,10-12,15H,2-4,7-9,13H2,1H3,(H,26,27)
InChIKeyVZWSGPKZSWDJDG-UHFFFAOYSA-N
XLogP3.69
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid with MolForge

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Related Compounds

2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;pentanedioic acid
CID 139196291
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide
CID 165413748
4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
CID 61147180
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate
CID 90096102
2-cyclopropyl-12-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 118985221
2-chloro-4-methylpyridin-3-amine;2-(cyclopropylamino)pyridine-3-carboxamide;2-cyclopropyl-12-methyl-2,4,15-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
CID 162007530
3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
2-cyclopropyl-9-methyl-5-pyrrolidin-1-yl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 23206965
6-(1,3-dioxoisoindol-2-yl)-N-(1-pyridin-2-ylpyrrolidin-3-yl)hexanamide
CID 90621313
2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 20718041
ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate
CID 6474549

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid?
The IUPAC name of 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid (CID 139916092) is 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid.
What is the SMILES notation for 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid?
The canonical SMILES for 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid is Cc1ccnc2c1N(CCCCCC(=O)O)C(=O)c1cccnc1N2C1CC1.
What is the InChIKey of 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid?
The InChIKey is VZWSGPKZSWDJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-10-12-23-20-18(14)24(13-4-2-3-7-17(26)27)21(28)16-6-5-11-22-19(16)25(20)15-8-9-15/h5-6,10-12,15H,2-4,7-9,13H2,1H3,(H,26,27).
What are the key properties of 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid?
6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid has a molecular weight of 380.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)hexanoic acid is sourced from PubChem (CID 139916092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).