(9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid

C16H23N3O3 — CID 151513136

IUPAC(9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
SMILESCOCCCc1ccc2c(n1)N1[C@H](C2)CN(C(=O)O)C[C@H]1C
InChIInChI=1S/C16H23N3O3/c1-11-9-18(16(20)21)10-14-8-12-5-6-13(4-3-7-22-2)17-15(12)19(11)14/h5-6,11,14H,3-4,7-10H2,1-2H3,(H,20,21)/t11-,14-/m1/s1
InChIKeyPSXAPODJQJOUFM-BXUZGUMPSA-N
MW305.38 g/mol
LogP1.77
Rot. Bonds4

About (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid

(9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 151513136) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
PubChem CID151513136
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
SMILESCOCCCc1ccc2c(n1)N1[C@H](C2)CN(C(=O)O)C[C@H]1C
InChIInChI=1S/C16H23N3O3/c1-11-9-18(16(20)21)10-14-8-12-5-6-13(4-3-7-22-2)17-15(12)19(11)14/h5-6,11,14H,3-4,7-10H2,1-2H3,(H,20,21)/t11-,14-/m1/s1
InChIKeyPSXAPODJQJOUFM-BXUZGUMPSA-N
XLogP1.77
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (CID 151513136) is (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid is COCCCc1ccc2c(n1)N1[C@H](C2)CN(C(=O)O)C[C@H]1C.
What is the InChIKey of (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is PSXAPODJQJOUFM-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11-9-18(16(20)21)10-14-8-12-5-6-13(4-3-7-22-2)17-15(12)19(11)14/h5-6,11,14H,3-4,7-10H2,1-2H3,(H,20,21)/t11-,14-/m1/s1.
What are the key properties of (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
(9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 151513136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).