(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

C26H25N5O4 — CID 100858218

IUPAC(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
SMILESCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O
InChIInChI=1S/C26H25N5O4/c1-3-11-31-24(34)26(23(33)28-25(31)35)14-18-21(27-20-15(2)7-6-12-30(20)22(18)32)29-13-10-16-8-4-5-9-17(16)19(26)29/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H,28,33,35)/t19-,26-/m0/s1
InChIKeyWKHJDASBBBYGAD-SIBVEZHUSA-N
MW471.52 g/mol
LogP2.14
Rot. Bonds2

About (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

(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 (PubChem CID 100858218) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100858218
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name(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
SMILESCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O
InChIInChI=1S/C26H25N5O4/c1-3-11-31-24(34)26(23(33)28-25(31)35)14-18-21(27-20-15(2)7-6-12-30(20)22(18)32)29-13-10-16-8-4-5-9-17(16)19(26)29/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H,28,33,35)/t19-,26-/m0/s1
InChIKeyWKHJDASBBBYGAD-SIBVEZHUSA-N
XLogP2.14
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
CID 7660392
1,3,5',16'-tetramethylspiro[1,3-diazinane-5,8'-2,12,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),13,15,17-tetraene]-2,4,6,11'-tetrone
CID 4895743
(5R,6'R)-7'-ethyl-1,6'-dimethylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone
CID 7619567
(5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92845580
(5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone
CID 92527759
5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4699656
5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1405178
(4aR,5R)-9-methyl-1'-propylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11913612
3-ethyl-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3140374

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O.
What is the InChIKey of (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?
The InChIKey is WKHJDASBBBYGAD-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-3-11-31-24(34)26(23(33)28-25(31)35)14-18-21(27-20-15(2)7-6-12-30(20)22(18)32)29-13-10-16-8-4-5-9-17(16)19(26)29/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H,28,33,35)/t19-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.52 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100858218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).