(1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one

C21H24N2O4 — CID 15287083

IUPAC(1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@@H]2N[C@H]1C[C@H]1C(C(C)=O)=COC[C@@H]21
InChIInChI=1S/C21H24N2O4/c1-11(24)14-9-27-10-15-13(14)7-19-21(8-17(15)22-19)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1
InChIKeySIRGNISPBNTBGI-WSPVJSELSA-N
MW368.43 g/mol
LogP1.78
Rot. Bonds2

About (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one

(1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one (PubChem CID 15287083) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
PubChem CID15287083
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@@H]2N[C@H]1C[C@H]1C(C(C)=O)=COC[C@@H]21
InChIInChI=1S/C21H24N2O4/c1-11(24)14-9-27-10-15-13(14)7-19-21(8-17(15)22-19)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1
InChIKeySIRGNISPBNTBGI-WSPVJSELSA-N
XLogP1.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one?
The IUPAC name of (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one (CID 15287083) is (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one.
What is the SMILES notation for (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one?
The canonical SMILES for (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one is COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@@H]2N[C@H]1C[C@H]1C(C(C)=O)=COC[C@@H]21.
What is the InChIKey of (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one?
The InChIKey is SIRGNISPBNTBGI-WSPVJSELSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-11(24)14-9-27-10-15-13(14)7-19-21(8-17(15)22-19)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1.
What are the key properties of (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one?
(1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one has a molecular weight of 368.43 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one is sourced from PubChem (CID 15287083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).