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

C25H23N3O5 — CID 27891425

IUPAC(2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C25H23N3O5/c1-32-12-6-11-28-23-20(24(30)27-25(28)31)18(14-7-5-8-15(13-14)33-2)19-21(26-23)16-9-3-4-10-17(16)22(19)29/h3-5,7-10,13,18,26H,6,11-12H2,1-2H3,(H,27,30,31)/t18-/m0/s1
InChIKeyDLGJZDKRWHWRNQ-SFHVURJKSA-N
MW445.48 g/mol
LogP2.75
Rot. Bonds6

About (2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-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-methoxyphenyl)-7-(3-methoxypropyl)-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 27891425) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-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-methoxyphenyl)-7-(3-methoxypropyl)-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 CID27891425
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C25H23N3O5/c1-32-12-6-11-28-23-20(24(30)27-25(28)31)18(14-7-5-8-15(13-14)33-2)19-21(26-23)16-9-3-4-10-17(16)22(19)29/h3-5,7-10,13,18,26H,6,11-12H2,1-2H3,(H,27,30,31)/t18-/m0/s1
InChIKeyDLGJZDKRWHWRNQ-SFHVURJKSA-N
XLogP2.75
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-methoxyphenyl)-7-methyl-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 1167768
(2R)-7-(2-methoxyethyl)-2-(4-methoxyphenyl)-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 27891420
2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-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 3164992
7-ethyl-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 3164999
methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate
CID 1153050
4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one
CID 44540238
2-(5-bromo-2-methoxyphenyl)-7-methyl-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 3164953
(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1167774
4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate
CID 7045812
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
2-(4-chlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577799
17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-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-methoxyphenyl)-7-(3-methoxypropyl)-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 27891425) is (2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-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-methoxyphenyl)-7-(3-methoxypropyl)-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-methoxyphenyl)-7-(3-methoxypropyl)-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 COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-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 DLGJZDKRWHWRNQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-32-12-6-11-28-23-20(24(30)27-25(28)31)18(14-7-5-8-15(13-14)33-2)19-21(26-23)16-9-3-4-10-17(16)22(19)29/h3-5,7-10,13,18,26H,6,11-12H2,1-2H3,(H,27,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-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-methoxyphenyl)-7-(3-methoxypropyl)-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 445.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-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 27891425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).