(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C29H27NO4 — CID 1036690

IUPAC(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1ccc(CCN2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C29H27NO4/c1-29-20-10-6-4-8-18(20)24(19-9-5-7-11-21(19)29)25-26(29)28(32)30(27(25)31)15-14-17-12-13-22(33-2)23(16-17)34-3/h4-13,16,24-26H,14-15H2,1-3H3/t24?,25-,26+,29?/m1/s1
InChIKeyGIPFRWHEHPBODT-FPWWFTSNSA-N
MW453.54 g/mol
LogP4.31
Rot. Bonds5

About (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1036690) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID1036690
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1ccc(CCN2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C29H27NO4/c1-29-20-10-6-4-8-18(20)24(19-9-5-7-11-21(19)29)25-26(29)28(32)30(27(25)31)15-14-17-12-13-22(33-2)23(16-17)34-3/h4-13,16,24-26H,14-15H2,1-3H3/t24?,25-,26+,29?/m1/s1
InChIKeyGIPFRWHEHPBODT-FPWWFTSNSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 802634
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29054708
(1R,2R,6R,7R)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98170976
(1R,2S,6R,7S)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7238061
(3aS,4S,7R,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7273412
(15R,19R)-1,17-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7316799
17-(2,4-dimethoxyphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5174158
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trimethylsilyloxy)pyrrolidine-2,5-dione
CID 11236001
(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102014572
2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29094370

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1036690) is (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1ccc(CCN2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1OC.
What is the InChIKey of (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is GIPFRWHEHPBODT-FPWWFTSNSA-N. The full InChI is InChI=1S/C29H27NO4/c1-29-20-10-6-4-8-18(20)24(19-9-5-7-11-21(19)29)25-26(29)28(32)30(27(25)31)15-14-17-12-13-22(33-2)23(16-17)34-3/h4-13,16,24-26H,14-15H2,1-3H3/t24?,25-,26+,29?/m1/s1.
What are the key properties of (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 453.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 1036690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).