10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid

C17H21N5O3 — CID 21389171

IUPAC10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid
SMILESCc1cc2nc(C)c3c(OCCCN(C)C)c(C(=O)O)cnc3n2n1
InChIInChI=1S/C17H21N5O3/c1-10-8-13-19-11(2)14-15(25-7-5-6-21(3)4)12(17(23)24)9-18-16(14)22(13)20-10/h8-9H,5-7H2,1-4H3,(H,23,24)
InChIKeyZWXZRPFNEBCGLH-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.92
Rot. Bonds6

About 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid

10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid (PubChem CID 21389171) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid.

Molecular Properties

Compound Name10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid
PubChem CID21389171
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid
SMILESCc1cc2nc(C)c3c(OCCCN(C)C)c(C(=O)O)cnc3n2n1
InChIInChI=1S/C17H21N5O3/c1-10-8-13-19-11(2)14-15(25-7-5-6-21(3)4)12(17(23)24)9-18-16(14)22(13)20-10/h8-9H,5-7H2,1-4H3,(H,23,24)
InChIKeyZWXZRPFNEBCGLH-UHFFFAOYSA-N
XLogP1.92
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid?
The IUPAC name of 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid (CID 21389171) is 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid.
What is the SMILES notation for 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid?
The canonical SMILES for 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid is Cc1cc2nc(C)c3c(OCCCN(C)C)c(C(=O)O)cnc3n2n1.
What is the InChIKey of 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid?
The InChIKey is ZWXZRPFNEBCGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-10-8-13-19-11(2)14-15(25-7-5-6-21(3)4)12(17(23)24)9-18-16(14)22(13)20-10/h8-9H,5-7H2,1-4H3,(H,23,24).
What are the key properties of 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid?
10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(dimethylamino)propoxy]-4,8-dimethyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-11-carboxylic acid is sourced from PubChem (CID 21389171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).