(2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid

C24H28N2O3 — CID 20576967

IUPAC(2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1-c1cc2c3c(c1)[C@H]1CN(C(=O)O)CC[C@H]1N3CC2
InChIInChI=1S/C24H28N2O3/c1-14(2)15-4-5-22(29-3)18(11-15)17-10-16-6-9-26-21-7-8-25(24(27)28)13-20(21)19(12-17)23(16)26/h4-5,10-12,14,20-21H,6-9,13H2,1-3H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyKRLXILJXJMIVEC-NHCUHLMSSA-N
MW392.50 g/mol
LogP4.70
Rot. Bonds3

About (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid

(2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid (PubChem CID 20576967) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
PubChem CID20576967
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1-c1cc2c3c(c1)[C@H]1CN(C(=O)O)CC[C@H]1N3CC2
InChIInChI=1S/C24H28N2O3/c1-14(2)15-4-5-22(29-3)18(11-15)17-10-16-6-9-26-21-7-8-25(24(27)28)13-20(21)19(12-17)23(16)26/h4-5,10-12,14,20-21H,6-9,13H2,1-3H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyKRLXILJXJMIVEC-NHCUHLMSSA-N
XLogP4.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-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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Related Compounds

(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
tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10410670
tert-butyl (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541925
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
tert-butyl (11S,16R)-3-[2-(1-hydroxyethyl)-4-methoxyphenyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 91251570
(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid
CID 20754388
(11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
CID 69472910
1-[5-[5-(4-aminobutan-2-yl)-2-methoxyphenyl]-2,3-dihydroindol-1-yl]ethanone
CID 110447602
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801424
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800214
4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid
CID 177238209

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid?
The IUPAC name of (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid (CID 20576967) is (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-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 (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid?
The canonical SMILES for (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid is COc1ccc(C(C)C)cc1-c1cc2c3c(c1)[C@H]1CN(C(=O)O)CC[C@H]1N3CC2.
What is the InChIKey of (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid?
The InChIKey is KRLXILJXJMIVEC-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-14(2)15-4-5-22(29-3)18(11-15)17-10-16-6-9-26-21-7-8-25(24(27)28)13-20(21)19(12-17)23(16)26/h4-5,10-12,14,20-21H,6-9,13H2,1-3H3,(H,27,28)/t20-,21-/m1/s1.
What are the key properties of (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid?
(2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-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 392.50 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-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 20576967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).