(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C28H33N3O4 — CID 40824292

IUPAC(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCCCOc1ccc([C@@H]2CN3C(=O)CN(CCC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC
InChIInChI=1S/C28H33N3O4/c1-5-13-30-17-24(32)31-16-20(18-11-12-22(35-14-6-2)23(15-18)34-4)25-19-9-7-8-10-21(19)29-26(25)28(31,3)27(30)33/h7-12,15,20,29H,5-6,13-14,16-17H2,1-4H3/t20-,28-/m0/s1
InChIKeyLDLLQQPQLQFWIF-MMTVBGGISA-N
MW475.59 g/mol
LogP4.41
Rot. Bonds7

About (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 40824292) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

Compound Name(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem CID40824292
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCCCOc1ccc([C@@H]2CN3C(=O)CN(CCC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC
InChIInChI=1S/C28H33N3O4/c1-5-13-30-17-24(32)31-16-20(18-11-12-22(35-14-6-2)23(15-18)34-4)25-19-9-7-8-10-21(19)29-26(25)28(31,3)27(30)33/h7-12,15,20,29H,5-6,13-14,16-17H2,1-4H3/t20-,28-/m0/s1
InChIKeyLDLLQQPQLQFWIF-MMTVBGGISA-N
XLogP4.41
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione with MolForge

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Related Compounds

4-(2-hydroxyethyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4835461
9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4835773
(2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95372748
(2S,9R)-4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95372605
4-[(4-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836821
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95373311
9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836786
(2S,9R)-4-butyl-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573486
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-propan-2-yloxypropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95371822
9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4966484
4-butan-2-yl-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4837174
4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4837383

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The IUPAC name of (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 40824292) is (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.
What is the SMILES notation for (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The canonical SMILES for (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CCCOc1ccc([C@@H]2CN3C(=O)CN(CCC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC.
What is the InChIKey of (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The InChIKey is LDLLQQPQLQFWIF-MMTVBGGISA-N. The full InChI is InChI=1S/C28H33N3O4/c1-5-13-30-17-24(32)31-16-20(18-11-12-22(35-14-6-2)23(15-18)34-4)25-19-9-7-8-10-21(19)29-26(25)28(31,3)27(30)33/h7-12,15,20,29H,5-6,13-14,16-17H2,1-4H3/t20-,28-/m0/s1.
What are the key properties of (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 475.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 40824292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).