(1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one

C21H26N2O4 — CID 162934268

IUPAC(1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
SMILESCON1C(=O)[C@]2(c3ccccc31)[C@@H]1C[C@H]3[C@@H](CO1)[C@@H]1[C@@H]2[C@@]3([C@@H](C)O)CN1C
InChIInChI=1S/C21H26N2O4/c1-11(24)20-10-22(2)17-12-9-27-16(8-14(12)20)21(18(17)20)13-6-4-5-7-15(13)23(26-3)19(21)25/h4-7,11-12,14,16-18,24H,8-10H2,1-3H3/t11-,12-,14+,16+,17-,18-,20-,21-/m1/s1
InChIKeyHNTFOMODUWFBCP-RLUWQFLFSA-N
MW370.45 g/mol
LogP1.18
Rot. Bonds2

About (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one

(1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one (PubChem CID 162934268) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
PubChem CID162934268
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
SMILESCON1C(=O)[C@]2(c3ccccc31)[C@@H]1C[C@H]3[C@@H](CO1)[C@@H]1[C@@H]2[C@@]3([C@@H](C)O)CN1C
InChIInChI=1S/C21H26N2O4/c1-11(24)20-10-22(2)17-12-9-27-16(8-14(12)20)21(18(17)20)13-6-4-5-7-15(13)23(26-3)19(21)25/h4-7,11-12,14,16-18,24H,8-10H2,1-3H3/t11-,12-,14+,16+,17-,18-,20-,21-/m1/s1
InChIKeyHNTFOMODUWFBCP-RLUWQFLFSA-N
XLogP1.18
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one with MolForge

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Related Compounds

(1S,2R,5R,6R,7R,8S,11R)-2-ethenyl-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
CID 162941590
(1'R,2'S,3S,6'S,8'R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 71308207
(2'R,3R,6'R,8'S,11'R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 171363585
(2'S,3R,6'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 131676201
(1'R,3S,8'S,11'R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 129316926
(1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione
CID 135014276
(1R,2S,5S,6S,7S,8R,11S)-2-ethenyl-4-methyl-1'-(2-trimethylsilylethoxymethyl)spiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2',3-dione
CID 10939575
(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,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
1-methoxy-3,3-diphenylindol-2-one
CID 156782915
(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid
CID 134945197
1'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 141172318

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one?
The IUPAC name of (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one (CID 162934268) is (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one.
What is the SMILES notation for (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one?
The canonical SMILES for (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one is CON1C(=O)[C@]2(c3ccccc31)[C@@H]1C[C@H]3[C@@H](CO1)[C@@H]1[C@@H]2[C@@]3([C@@H](C)O)CN1C.
What is the InChIKey of (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one?
The InChIKey is HNTFOMODUWFBCP-RLUWQFLFSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-11(24)20-10-22(2)17-12-9-27-16(8-14(12)20)21(18(17)20)13-6-4-5-7-15(13)23(26-3)19(21)25/h4-7,11-12,14,16-18,24H,8-10H2,1-3H3/t11-,12-,14+,16+,17-,18-,20-,21-/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one?
(1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one has a molecular weight of 370.45 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one is sourced from PubChem (CID 162934268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).