(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one

C20H24N2O4 — CID 154790570

IUPAC(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
SMILESC/C=C1\CNC2C[C@@]3(C(=O)N(OC)c4cc(O)ccc43)C3CC1C2CO3
InChIInChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3+/t13?,14?,16?,18?,20-/m0/s1
InChIKeyFALAMCOLIJTCTR-LDGSODAKSA-N
MW356.42 g/mol
LogP1.88
Rot. Bonds1

About (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one

(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one (PubChem CID 154790570) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID154790570
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
SMILESC/C=C1\CNC2C[C@@]3(C(=O)N(OC)c4cc(O)ccc43)C3CC1C2CO3
InChIInChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3+/t13?,14?,16?,18?,20-/m0/s1
InChIKeyFALAMCOLIJTCTR-LDGSODAKSA-N
XLogP1.88
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 44583832
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde
CID 122183789
4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 78385261
(4Z)-4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 5319437
(1R,2S,4S,6R,7R,8R)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 132522400
(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 163193191
(1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one
CID 163188162
(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 162906885
(1S,2S,4S,6R,7R,8S,11S)-6-ethyl-11-hydroxy-6-(hydroxymethyl)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 162972463
[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate
CID 72983822
(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide
CID 56649743
methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 102116997

Frequently Asked Questions

What is the IUPAC name of (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one?
The IUPAC name of (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one (CID 154790570) is (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one.
What is the SMILES notation for (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one?
The canonical SMILES for (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one is C/C=C1\CNC2C[C@@]3(C(=O)N(OC)c4cc(O)ccc43)C3CC1C2CO3.
What is the InChIKey of (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one?
The InChIKey is FALAMCOLIJTCTR-LDGSODAKSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3+/t13?,14?,16?,18?,20-/m0/s1.
What are the key properties of (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one?
(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one has a molecular weight of 356.42 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one is sourced from PubChem (CID 154790570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).