(17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate

C24H30N4O3S — CID 68750613

IUPAC(17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)OC1(O)CCC2C3CCC4=Cc5[nH]ncc5CC4(C)C3CCC21C
InChIInChI=1S/C24H30N4O3S/c1-13-20(32-28-26-13)21(29)31-24(30)9-7-18-16-5-4-15-10-19-14(12-25-27-19)11-22(15,2)17(16)6-8-23(18,24)3/h10,12,16-18,30H,4-9,11H2,1-3H3,(H,25,27)
InChIKeyXLIXBNTVOWJTDA-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.30
Rot. Bonds2

About (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate

(17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate (PubChem CID 68750613) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate
PubChem CID68750613
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name(17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)OC1(O)CCC2C3CCC4=Cc5[nH]ncc5CC4(C)C3CCC21C
InChIInChI=1S/C24H30N4O3S/c1-13-20(32-28-26-13)21(29)31-24(30)9-7-18-16-5-4-15-10-19-14(12-25-27-19)11-22(15,2)17(16)6-8-23(18,24)3/h10,12,16-18,30H,4-9,11H2,1-3H3,(H,25,27)
InChIKeyXLIXBNTVOWJTDA-UHFFFAOYSA-N
XLogP4.30
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate with MolForge

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Related Compounds

(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
CID 142968697
(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol
CID 142985137
(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
CID 142985555
ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate
CID 142968528
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
2-[(Z)-[(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 44657986
sodium;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydride
CID 175537059
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049
2-[[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11890417

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate?
The IUPAC name of (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate (CID 68750613) is (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)OC1(O)CCC2C3CCC4=Cc5[nH]ncc5CC4(C)C3CCC21C.
What is the InChIKey of (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate?
The InChIKey is XLIXBNTVOWJTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-13-20(32-28-26-13)21(29)31-24(30)9-7-18-16-5-4-15-10-19-14(12-25-27-19)11-22(15,2)17(16)6-8-23(18,24)3/h10,12,16-18,30H,4-9,11H2,1-3H3,(H,25,27).
What are the key properties of (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate?
(17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 68750613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).