(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

C22H29N3O3 — CID 90228304

IUPAC(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
SMILESO=C1NC[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)N1
InChIInChI=1S/C22H29N3O3/c26-16-4-3-15-9-18-22(28)6-5-20(13-23-19(27)24-20)12-21(22,17(15)10-16)7-8-25(18)11-14-1-2-14/h3-4,10,14,18,26,28H,1-2,5-9,11-13H2,(H2,23,24,27)/t18-,20+,21-,22-/m1/s1
InChIKeyDUGGIXUFKBZLGC-FVTFTPSCSA-N
MW383.49 g/mol
LogP1.64
Rot. Bonds2

About (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

(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 (PubChem CID 90228304) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90228304
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(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
SMILESO=C1NC[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)N1
InChIInChI=1S/C22H29N3O3/c26-16-4-3-15-9-18-22(28)6-5-20(13-23-19(27)24-20)12-21(22,17(15)10-16)7-8-25(18)11-14-1-2-14/h3-4,10,14,18,26,28H,1-2,5-9,11-13H2,(H2,23,24,27)/t18-,20+,21-,22-/m1/s1
InChIKeyDUGGIXUFKBZLGC-FVTFTPSCSA-N
XLogP1.64
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

Oxilorphan
CID 5361090
(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-13,5'-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
(1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 138705083
(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-13,4'-imidazolidine]-2'-one
CID 90228345
(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,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
(6R,6aS,11aR)-14-(cyclopropyl-methyl)-2,6a-dihydroxy-5,6,6a,7,10a,11-hexahydro-6,11a-(epiminoethano)-naphtho[2,1-f]indol-9(10H)-one
CID 121389026

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)N1.
What is the InChIKey of (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?
The InChIKey is DUGGIXUFKBZLGC-FVTFTPSCSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-16-4-3-15-9-18-22(28)6-5-20(13-23-19(27)24-20)12-21(22,17(15)10-16)7-8-25(18)11-14-1-2-14/h3-4,10,14,18,26,28H,1-2,5-9,11-13H2,(H2,23,24,27)/t18-,20+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.49 g/mol, XLogP of 1.64, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90228304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).