(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

C23H31N3O3 — CID 90228345

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@@]1(CNC(=O)N1)C3
InChIInChI=1S/C23H31N3O3/c1-29-17-5-4-16-10-19-23(28)7-6-21(14-24-20(27)25-21)13-22(23,18(16)11-17)8-9-26(19)12-15-2-3-15/h4-5,11,15,19,28H,2-3,6-10,12-14H2,1H3,(H2,24,25,27)/t19-,21+,22-,23-/m1/s1
InChIKeyLNEAIVXOJNEWAR-CWKRKGSWSA-N
MW397.52 g/mol
LogP1.94
Rot. Bonds3

About (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

(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 (PubChem CID 90228345) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90228345
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@@]1(CNC(=O)N1)C3
InChIInChI=1S/C23H31N3O3/c1-29-17-5-4-16-10-19-23(28)7-6-21(14-24-20(27)25-21)13-22(23,18(16)11-17)8-9-26(19)12-15-2-3-15/h4-5,11,15,19,28H,2-3,6-10,12-14H2,1H3,(H2,24,25,27)/t19-,21+,22-,23-/m1/s1
InChIKeyLNEAIVXOJNEWAR-CWKRKGSWSA-N
XLogP1.94
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
N-((4bR,6S,8aS,9R)-11-(cyclopropylmethyl)-3-methoxy-5,6,7,8,9,10-hexahydro-9,4b-(epiminoethano)-8a,6-(epoxymethano)phenanthren-6-yl)pivalamide
CID 126497281
(4bR,6S,8aS,9R)-N-(cyclohexylmethyl)-11-(cyclopropylmethyl)-3-methoxy-5,6,7,8,9,10-hexahydro-9,4b-(epiminoethano)-8a,6-(epoxymethano)phenanthren-6-amine
CID 126497308
(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
(6R,6aS,7aS,10aS,11aR)-14-(cyclopropylmethyl)-6a-hydroxy-2-methoxy-5,6,6a,7,7a,8,10a,11-octahydro-6,11a-(epiminoethano)-naphtho[2,1-f]indol-9(10H)-one
CID 121389037
(4bR,6S,8aS,9R)-11-(cyclopropylmethyl)-3-methoxy-5,6,7,8,9,10-hexahydro-9,4b-(epiminoethano)-8a,6-(epoxymethano)phenanthren-6-amine
CID 126497226
Preparation of N-ethyl-3-methoxymorphinan-17-carboxamide
CID 122690092
(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
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228060
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(3,3,3-trifluoropropyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228074

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@@]1(CNC(=O)N1)C3.
What is the InChIKey of (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?
The InChIKey is LNEAIVXOJNEWAR-CWKRKGSWSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-29-17-5-4-16-10-19-23(28)7-6-21(14-24-20(27)25-21)13-22(23,18(16)11-17)8-9-26(19)12-15-2-3-15/h4-5,11,15,19,28H,2-3,6-10,12-14H2,1H3,(H2,24,25,27)/t19-,21+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.52 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90228345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).