(8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione

C23H30N4O4 — CID 144970141

IUPAC(8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
SMILESCN(C)CCCN1CC23CC4(C[C@]5(CCC4(O)C12)NC(=O)NC5=O)c1cc(O)ccc13
InChIInChI=1S/C23H30N4O4/c1-26(2)8-3-9-27-13-20-11-21(16-10-14(28)4-5-15(16)20)12-22(18(29)24-19(30)25-22)6-7-23(21,31)17(20)27/h4-5,10,17,28,31H,3,6-9,11-13H2,1-2H3,(H2,24,25,29,30)/t17?,20?,21?,22-,23?/m0/s1
InChIKeyPPYUJJWSJSGNKW-BHFYJTKLSA-N
MW426.52 g/mol
LogP0.41
Rot. Bonds4

About (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione

(8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione (PubChem CID 144970141) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
PubChem CID144970141
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
SMILESCN(C)CCCN1CC23CC4(C[C@]5(CCC4(O)C12)NC(=O)NC5=O)c1cc(O)ccc13
InChIInChI=1S/C23H30N4O4/c1-26(2)8-3-9-27-13-20-11-21(16-10-14(28)4-5-15(16)20)12-22(18(29)24-19(30)25-22)6-7-23(21,31)17(20)27/h4-5,10,17,28,31H,3,6-9,11-13H2,1-2H3,(H2,24,25,29,30)/t17?,20?,21?,22-,23?/m0/s1
InChIKeyPPYUJJWSJSGNKW-BHFYJTKLSA-N
XLogP0.41
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione with MolForge

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Related Compounds

(1R,9R,10S,13S)-4,10-dihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228136
(3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 90228073
(1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228096
(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 90228102
(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 90228152
(3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 90228467
(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 90248559
7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 123307151
17-(2-Fluoroethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 123499787
1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 123619590
1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 123891865
(4R,5S,8S,10R)-5-hydroxy-13-methoxy-3-(2,2,2-trifluoroethyl)spiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490388

Frequently Asked Questions

What is the IUPAC name of (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione (CID 144970141) is (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione is CN(C)CCCN1CC23CC4(C[C@]5(CCC4(O)C12)NC(=O)NC5=O)c1cc(O)ccc13.
What is the InChIKey of (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The InChIKey is PPYUJJWSJSGNKW-BHFYJTKLSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-26(2)8-3-9-27-13-20-11-21(16-10-14(28)4-5-15(16)20)12-22(18(29)24-19(30)25-22)6-7-23(21,31)17(20)27/h4-5,10,17,28,31H,3,6-9,11-13H2,1-2H3,(H2,24,25,29,30)/t17?,20?,21?,22-,23?/m0/s1.
What are the key properties of (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
(8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione has a molecular weight of 426.52 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 144970141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).