(5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione

C23H25N3O4 — CID 46885578

IUPAC(5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione
SMILESCOc1ccc2c(c1)N(C)C(=O)[C@@]21C=C2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C
InChIInChI=1S/C23H25N3O4/c1-13(2)10-19-23(15-8-7-14(30-4)11-17(15)24(3)22(23)29)12-18-20(27)25-9-5-6-16(25)21(28)26(18)19/h7-8,10-12,16,19H,5-6,9H2,1-4H3/t16-,19-,23-/m0/s1
InChIKeyBJEHAZOMBPUZRW-NVVBAYIOSA-N
MW407.47 g/mol
LogP1.97
Rot. Bonds2

About (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione

(5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione (PubChem CID 46885578) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione.

Molecular Properties

Compound Name(5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione
PubChem CID46885578
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione
SMILESCOc1ccc2c(c1)N(C)C(=O)[C@@]21C=C2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C
InChIInChI=1S/C23H25N3O4/c1-13(2)10-19-23(15-8-7-14(30-4)11-17(15)24(3)22(23)29)12-18-20(27)25-9-5-6-16(25)21(28)26(18)19/h7-8,10-12,16,19H,5-6,9H2,1-4H3/t16-,19-,23-/m0/s1
InChIKeyBJEHAZOMBPUZRW-NVVBAYIOSA-N
XLogP1.97
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-1H-indole]-2,2',8-trione
CID 139235739
(1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
CID 59918100
1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one
CID 67909489
(5S,6S)-6'-methoxy-6-[(Z)-prop-1-enyl]spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione
CID 139235618
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
(9R,14R,17S,23S,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
CID 162929956
3,4,9-trihydroxy-6'-methoxy-1'-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-indole]-2,2',8-trione
CID 163005172
(3S)-3-hydroxy-3-[(2R)-6-methoxy-3-oxo-1,2-dihydroinden-2-yl]-1-methylindol-2-one
CID 695696
3-hydroxy-6-methoxy-1-methyl-3-phenylindol-2-one
CID 139255146
(3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686152
2-(aminomethyl)-6'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84726602
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821

Frequently Asked Questions

What is the IUPAC name of (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione?
The IUPAC name of (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione (CID 46885578) is (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione.
What is the SMILES notation for (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione?
The canonical SMILES for (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione is COc1ccc2c(c1)N(C)C(=O)[C@@]21C=C2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C.
What is the InChIKey of (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione?
The InChIKey is BJEHAZOMBPUZRW-NVVBAYIOSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-13(2)10-19-23(15-8-7-14(30-4)11-17(15)24(3)22(23)29)12-18-20(27)25-9-5-6-16(25)21(28)26(18)19/h7-8,10-12,16,19H,5-6,9H2,1-4H3/t16-,19-,23-/m0/s1.
What are the key properties of (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione?
(5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione has a molecular weight of 407.47 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione is sourced from PubChem (CID 46885578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).