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

C23H29N3O3 — CID 90228346

IUPAC(1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C23H29N3O3/c1-29-16-5-4-15-10-19-17-6-7-23(20(27)24-21(28)25-23)13-22(17,18(15)11-16)8-9-26(19)12-14-2-3-14/h4-5,11,14,17,19H,2-3,6-10,12-13H2,1H3,(H2,24,25,27,28)/t17-,19+,22-,23-/m0/s1
InChIKeyLDWIYLKXIXKTJM-IHIBHSRISA-N
MW395.50 g/mol
LogP2.35
Rot. Bonds3

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

(1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (PubChem CID 90228346) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[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(1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
PubChem CID90228346
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C23H29N3O3/c1-29-16-5-4-15-10-19-17-6-7-23(20(27)24-21(28)25-23)13-22(17,18(15)11-16)8-9-26(19)12-14-2-3-14/h4-5,11,14,17,19H,2-3,6-10,12-13H2,1H3,(H2,24,25,27,28)/t17-,19+,22-,23-/m0/s1
InChIKeyLDWIYLKXIXKTJM-IHIBHSRISA-N
XLogP2.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[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,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 76286081
(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
17-Cylopropylmethyl-3-methoxy-8beta-methylmorphinan-6-one
CID 56607916
(1R,9R,15R)-11-(cyclopropylmethyl)-4-methoxyspiro[11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-15,5'-imidazolidine]-2',4'-dione
CID 118203213
(1R,9R,15S)-11-(cyclopropylmethyl)-4-methoxyspiro[11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-15,5'-imidazolidine]-2',4'-dione
CID 127053760
(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
17-(Cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698127
(10R,12S)-17-(cyclopropylmethyl)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 44280530
(10S,12R)-17-(cyclopropylmethyl)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 44280549
(10S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 44295666
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]acetamide
CID 118721748
N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide
CID 177381095

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[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 (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (CID 90228346) is (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[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 (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[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 (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1CC[C@@]1(C3)NC(=O)NC1=O.
What is the InChIKey of (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The InChIKey is LDWIYLKXIXKTJM-IHIBHSRISA-N. The full InChI is InChI=1S/C23H29N3O3/c1-29-16-5-4-15-10-19-17-6-7-23(20(27)24-21(28)25-23)13-22(17,18(15)11-16)8-9-26(19)12-14-2-3-14/h4-5,11,14,17,19H,2-3,6-10,12-13H2,1H3,(H2,24,25,27,28)/t17-,19+,22-,23-/m0/s1.
What are the key properties of (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
(1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[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 395.50 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[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 90228346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).