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

C29H27NO4 — CID 1238070

IUPAC(15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12
InChIInChI=1S/C29H27NO4/c1-16-10-9-15-22(17(16)2)30-26(31)24-23-18-11-5-7-13-20(18)29(25(24)27(30)32,28(33-3)34-4)21-14-8-6-12-19(21)23/h5-15,23-25,28H,1-4H3/t23?,24-,25-,29?/m0/s1
InChIKeyAEQAXPMRTQJDQT-UDXLVXBTSA-N
MW453.54 g/mol
LogP4.47
Rot. Bonds4

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

(15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1238070) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-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,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID1238070
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name(15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12
InChIInChI=1S/C29H27NO4/c1-16-10-9-15-22(17(16)2)30-26(31)24-23-18-11-5-7-13-20(18)29(25(24)27(30)32,28(33-3)34-4)21-14-8-6-12-19(21)23/h5-15,23-25,28H,1-4H3/t23?,24-,25-,29?/m0/s1
InChIKeyAEQAXPMRTQJDQT-UDXLVXBTSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(15R,19R)-1-(dimethoxymethyl)-17-(3,4-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1101006
(15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1040827
(15R,19S)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6552737
(15R,19R)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7788229
1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3111638
(15S,19S)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035184
(15S,19R)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035185
(15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2272955
(15S,19S)-1-[(1R)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562989
(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562987
(15R,19S)-17-(2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1114825
(15S,19S)-1-[(1S)-1-methoxyethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102264587

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-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,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1238070) is (15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-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,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-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,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12.
What is the InChIKey of (15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-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 AEQAXPMRTQJDQT-UDXLVXBTSA-N. The full InChI is InChI=1S/C29H27NO4/c1-16-10-9-15-22(17(16)2)30-26(31)24-23-18-11-5-7-13-20(18)29(25(24)27(30)32,28(33-3)34-4)21-14-8-6-12-19(21)23/h5-15,23-25,28H,1-4H3/t23?,24-,25-,29?/m0/s1.
What are the key properties of (15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-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 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-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 1238070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).