(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

C22H27N3O5 — CID 118201341

IUPAC(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4[C@H](O)c5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)N1
InChIInChI=1S/C22H27N3O5/c26-13-3-4-14-15(9-13)20-7-8-25(10-12-1-2-12)17(16(14)27)22(20,30)6-5-21(11-20)18(28)23-19(29)24-21/h3-4,9,12,16-17,26-27,30H,1-2,5-8,10-11H2,(H2,23,24,28,29)/t16-,17-,20-,21+,22-/m1/s1
InChIKeyKAWPPTWFDYEBHR-YHXSNJQLSA-N
MW413.47 g/mol
LogP0.65
Rot. Bonds2

About (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (PubChem CID 118201341) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
PubChem CID118201341
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4[C@H](O)c5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)N1
InChIInChI=1S/C22H27N3O5/c26-13-3-4-14-15(9-13)20-7-8-25(10-12-1-2-12)17(16(14)27)22(20,30)6-5-21(11-20)18(28)23-19(29)24-21/h3-4,9,12,16-17,26-27,30H,1-2,5-8,10-11H2,(H2,23,24,28,29)/t16-,17-,20-,21+,22-/m1/s1
InChIKeyKAWPPTWFDYEBHR-YHXSNJQLSA-N
XLogP0.65
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione with MolForge

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Related Compounds

(1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-hydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 74766539
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228159
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 90228304
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-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 90228326
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-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 90228419
(6R,6aS,7aS,10aS,11aR)-14-(cyclopropylmethyl)-2,6a-dihydroxy-5,6,6a,7,7a,8,10a,11-octahydro-6,11a-(epiminoethano)naphtho[2,1-f]indol-9(10H)-one
CID 121389092
(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
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228344
(1R,9S,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4',8-trione
CID 91810846
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228065
(1R,9S,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4',8-trione
CID 118201339
(1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 118201342

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (CID 118201341) is (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4[C@H](O)c5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)N1.
What is the InChIKey of (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The InChIKey is KAWPPTWFDYEBHR-YHXSNJQLSA-N. The full InChI is InChI=1S/C22H27N3O5/c26-13-3-4-14-15(9-13)20-7-8-25(10-12-1-2-12)17(16(14)27)22(20,30)6-5-21(11-20)18(28)23-19(29)24-21/h3-4,9,12,16-17,26-27,30H,1-2,5-8,10-11H2,(H2,23,24,28,29)/t16-,17-,20-,21+,22-/m1/s1.
What are the key properties of (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione has a molecular weight of 413.47 g/mol, XLogP of 0.65, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 118201341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).