1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone

C33H31N5O6 — CID 44666078

IUPAC1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
SMILESCOc1ccc(CCN2C(=O)NC(=O)C3(Cc4c(nc5c(C)cccn5c4=O)N4CCc5ccccc5C43)C2=O)cc1OC
InChIInChI=1S/C33H31N5O6/c1-19-7-6-14-37-27(19)34-28-23(29(37)39)18-33(26-22-9-5-4-8-21(22)13-16-36(26)28)30(40)35-32(42)38(31(33)41)15-12-20-10-11-24(43-2)25(17-20)44-3/h4-11,14,17,26H,12-13,15-16,18H2,1-3H3,(H,35,40,42)
InChIKeyZUOAONDVUWSROA-UHFFFAOYSA-N
MW593.64 g/mol
LogP2.99
Rot. Bonds5

About 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone

1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone (PubChem CID 44666078) has the molecular formula C33H31N5O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone.

Molecular Properties

Compound Name1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
PubChem CID44666078
Molecular FormulaC33H31N5O6
Molecular Weight593.64 g/mol
Exact Mass593.23
IUPAC Name1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
SMILESCOc1ccc(CCN2C(=O)NC(=O)C3(Cc4c(nc5c(C)cccn5c4=O)N4CCc5ccccc5C43)C2=O)cc1OC
InChIInChI=1S/C33H31N5O6/c1-19-7-6-14-37-27(19)34-28-23(29(37)39)18-33(26-22-9-5-4-8-21(22)13-16-36(26)28)30(40)35-32(42)38(31(33)41)15-12-20-10-11-24(43-2)25(17-20)44-3/h4-11,14,17,26H,12-13,15-16,18H2,1-3H3,(H,35,40,42)
InChIKeyZUOAONDVUWSROA-UHFFFAOYSA-N
XLogP2.99
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone with MolForge

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Related Compounds

(13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 100883761
(13S,14S)-5-methyl-1'-propylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 100858218
(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 100884924
1',3'-dimethylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 665864
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18817241
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(dimethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3814057
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 136790876
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805196
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 7987485
5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283905
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2892099

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone?
The IUPAC name of 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone (CID 44666078) is 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone.
What is the SMILES notation for 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone?
The canonical SMILES for 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone is COc1ccc(CCN2C(=O)NC(=O)C3(Cc4c(nc5c(C)cccn5c4=O)N4CCc5ccccc5C43)C2=O)cc1OC.
What is the InChIKey of 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone?
The InChIKey is ZUOAONDVUWSROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O6/c1-19-7-6-14-37-27(19)34-28-23(29(37)39)18-33(26-22-9-5-4-8-21(22)13-16-36(26)28)30(40)35-32(42)38(31(33)41)15-12-20-10-11-24(43-2)25(17-20)44-3/h4-11,14,17,26H,12-13,15-16,18H2,1-3H3,(H,35,40,42).
What are the key properties of 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone?
1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone has a molecular weight of 593.64 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone is sourced from PubChem (CID 44666078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).