2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile

C24H26N4O4 — CID 126490689

IUPAC2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile
SMILESN#CCN1C(=O)NC(=O)[C@@]12CC[C@@]1(O)[C@@H]3N(CC4CC4)CC34C[C@@]1(C2)c1cc(O)ccc14
InChIInChI=1S/C24H26N4O4/c25-7-8-28-20(31)26-19(30)23(28)5-6-24(32)18-21(13-27(18)10-14-1-2-14)11-22(24,12-23)17-9-15(29)3-4-16(17)21/h3-4,9,14,18,29,32H,1-2,5-6,8,10-13H2,(H,26,30,31)/t18-,21?,22-,23+,24-/m1/s1
InChIKeyOMYHYDSHQHGKGH-CTSMQSTOSA-N
MW434.50 g/mol
LogP1.11
Rot. Bonds3

About 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile

2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile (PubChem CID 126490689) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile
PubChem CID126490689
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile
SMILESN#CCN1C(=O)NC(=O)[C@@]12CC[C@@]1(O)[C@@H]3N(CC4CC4)CC34C[C@@]1(C2)c1cc(O)ccc14
InChIInChI=1S/C24H26N4O4/c25-7-8-28-20(31)26-19(30)23(28)5-6-24(32)18-21(13-27(18)10-14-1-2-14)11-22(24,12-23)17-9-15(29)3-4-16(17)21/h3-4,9,14,18,29,32H,1-2,5-6,8,10-13H2,(H,26,30,31)/t18-,21?,22-,23+,24-/m1/s1
InChIKeyOMYHYDSHQHGKGH-CTSMQSTOSA-N
XLogP1.11
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile with MolForge

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Related Compounds

(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490712
(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-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 126490844
(4R,5S,8S,10R)-3-(cyclohexylmethyl)-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490375
(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
(1R,10S,11R)-10,18-dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489858
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
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 123622332
(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'-pyrrolidine]-2',4'-dione
CID 90246378
(5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 144970109
(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 163817946
2-(cyclopropylmethyl)-3'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123329098
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3'-[(4-hydroxyphenyl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228479

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile?
The IUPAC name of 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile (CID 126490689) is 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile.
What is the SMILES notation for 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile?
The canonical SMILES for 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile is N#CCN1C(=O)NC(=O)[C@@]12CC[C@@]1(O)[C@@H]3N(CC4CC4)CC34C[C@@]1(C2)c1cc(O)ccc14.
What is the InChIKey of 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile?
The InChIKey is OMYHYDSHQHGKGH-CTSMQSTOSA-N. The full InChI is InChI=1S/C24H26N4O4/c25-7-8-28-20(31)26-19(30)23(28)5-6-24(32)18-21(13-27(18)10-14-1-2-14)11-22(24,12-23)17-9-15(29)3-4-16(17)21/h3-4,9,14,18,29,32H,1-2,5-6,8,10-13H2,(H,26,30,31)/t18-,21?,22-,23+,24-/m1/s1.
What are the key properties of 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile?
2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile has a molecular weight of 434.50 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile is sourced from PubChem (CID 126490689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).