(2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid

C22H24N2O4 — CID 69436723

IUPAC(2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)O)CC[C@@H]2N4CC3)cc1OC
InChIInChI=1S/C22H24N2O4/c1-27-19-4-3-13(11-20(19)28-2)15-9-14-5-8-24-18-6-7-23(22(25)26)12-17(18)16(10-15)21(14)24/h3-4,9-11,17-18H,5-8,12H2,1-2H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyDFCLGMRJONJZCX-ROUUACIJSA-N
MW380.44 g/mol
LogP3.58
Rot. Bonds3

About (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid

(2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid (PubChem CID 69436723) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
PubChem CID69436723
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)O)CC[C@@H]2N4CC3)cc1OC
InChIInChI=1S/C22H24N2O4/c1-27-19-4-3-13(11-20(19)28-2)15-9-14-5-8-24-18-6-7-23(22(25)26)12-17(18)16(10-15)21(14)24/h3-4,9-11,17-18H,5-8,12H2,1-2H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyDFCLGMRJONJZCX-ROUUACIJSA-N
XLogP3.58
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid?
The IUPAC name of (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid (CID 69436723) is (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid.
What is the SMILES notation for (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid?
The canonical SMILES for (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid is COc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)O)CC[C@@H]2N4CC3)cc1OC.
What is the InChIKey of (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid?
The InChIKey is DFCLGMRJONJZCX-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-19-4-3-13(11-20(19)28-2)15-9-14-5-8-24-18-6-7-23(22(25)26)12-17(18)16(10-15)21(14)24/h3-4,9-11,17-18H,5-8,12H2,1-2H3,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid?
(2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid is sourced from PubChem (CID 69436723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).