(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C28H25NO3 — CID 163137320

IUPAC(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCCCOc1ccccc1N1C(=O)[C@@H]2[C@@H]3c4ccccc4[C@H](c4cc(C)ccc43)[C@H]2C1=O
InChIInChI=1S/C28H25NO3/c1-3-14-32-22-11-7-6-10-21(22)29-27(30)25-23-17-8-4-5-9-18(17)24(26(25)28(29)31)20-15-16(2)12-13-19(20)23/h4-13,15,23-26H,3,14H2,1-2H3/t23-,24-,25-,26-/m1/s1
InChIKeyILOYXKQFKRRPPY-VEYUFSJPSA-N
MW423.51 g/mol
LogP5.18
Rot. Bonds4

About (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 163137320) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID163137320
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCCCOc1ccccc1N1C(=O)[C@@H]2[C@@H]3c4ccccc4[C@H](c4cc(C)ccc43)[C@H]2C1=O
InChIInChI=1S/C28H25NO3/c1-3-14-32-22-11-7-6-10-21(22)29-27(30)25-23-17-8-4-5-9-18(17)24(26(25)28(29)31)20-15-16(2)12-13-19(20)23/h4-13,15,23-26H,3,14H2,1-2H3/t23-,24-,25-,26-/m1/s1
InChIKeyILOYXKQFKRRPPY-VEYUFSJPSA-N
XLogP5.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163168117
(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163148165
17-(2,4-dimethylphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675597
(1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163116650
(19R)-1-ethyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163142683
(15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2177199
17-(4-methoxyphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675518
(3R)-3-(4-methylanilino)-1-(2-propoxyphenyl)pyrrolidine-2,5-dione
CID 2274438
ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162809093
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
(15R,19R)-17-(2-ethoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163169870
(1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
CID 100866129

Frequently Asked Questions

What is the IUPAC name of (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 163137320) is (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CCCOc1ccccc1N1C(=O)[C@@H]2[C@@H]3c4ccccc4[C@H](c4cc(C)ccc43)[C@H]2C1=O.
What is the InChIKey of (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is ILOYXKQFKRRPPY-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H25NO3/c1-3-14-32-22-11-7-6-10-21(22)29-27(30)25-23-17-8-4-5-9-18(17)24(26(25)28(29)31)20-15-16(2)12-13-19(20)23/h4-13,15,23-26H,3,14H2,1-2H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 423.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 163137320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).