(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C28H21N3O5 — CID 27882218

IUPAC(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1
InChIInChI=1S/C28H21N3O5/c1-35-20-13-16(11-12-19(20)36-14-15-7-3-2-4-8-15)21-22-24(17-9-5-6-10-18(17)25(22)32)29-26-23(21)27(33)31-28(34)30-26/h2-13,21H,14H2,1H3,(H3,29,30,31,33,34)/t21-/m0/s1
InChIKeyPNOUELMHUCTTNZ-NRFANRHFSA-N
MW479.49 g/mol
LogP3.82
Rot. Bonds5

About (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 27882218) has the molecular formula C28H21N3O5 and a molecular weight of 479.49 g/mol. Its IUPAC name is (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID27882218
Molecular FormulaC28H21N3O5
Molecular Weight479.49 g/mol
Exact Mass479.15
IUPAC Name(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1
InChIInChI=1S/C28H21N3O5/c1-35-20-13-16(11-12-19(20)36-14-15-7-3-2-4-8-15)21-22-24(17-9-5-6-10-18(17)25(22)32)29-26-23(21)27(33)31-28(34)30-26/h2-13,21H,14H2,1H3,(H3,29,30,31,33,34)/t21-/m0/s1
InChIKeyPNOUELMHUCTTNZ-NRFANRHFSA-N
XLogP3.82
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Related Compounds

(2S)-2-phenyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 704137
(2R)-2-(3,4-dichlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27882278
(2S)-2-(4-fluorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1072417
2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 4587720
(2R)-2-(4-methylsulfanylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27882313
(2R)-2-thiophen-3-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27882256
methyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1105272
7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950118
methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 98075052
methyl (4R)-4-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082420
2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3164960
(5R)-1-benzyl-5-(3-methoxy-4-phenylmethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 992921

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 27882218) is (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is PNOUELMHUCTTNZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H21N3O5/c1-35-20-13-16(11-12-19(20)36-14-15-7-3-2-4-8-15)21-22-24(17-9-5-6-10-18(17)25(22)32)29-26-23(21)27(33)31-28(34)30-26/h2-13,21H,14H2,1H3,(H3,29,30,31,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 479.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 27882218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).