(1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde

C19H18N2O4 — CID 135014111

IUPAC(1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde
SMILESCN1C(=O)C2(C=O)C3C1C1CO[C@@H](C[C@H]12)[C@@]31C(=O)Nc2ccccc21
InChIInChI=1S/C19H18N2O4/c1-21-14-9-7-25-13-6-11(9)18(8-22,17(21)24)15(14)19(13)10-4-2-3-5-12(10)20-16(19)23/h2-5,8-9,11,13-15H,6-7H2,1H3,(H,20,23)/t9?,11-,13+,14?,15?,18?,19-/m1/s1
InChIKeyCZBXPPZKTQMZNC-IEPLBSMXSA-N
MW338.36 g/mol
LogP0.57
Rot. Bonds1

About (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde

(1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde (PubChem CID 135014111) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde.

Molecular Properties

Compound Name(1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde
PubChem CID135014111
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde
SMILESCN1C(=O)C2(C=O)C3C1C1CO[C@@H](C[C@H]12)[C@@]31C(=O)Nc2ccccc21
InChIInChI=1S/C19H18N2O4/c1-21-14-9-7-25-13-6-11(9)18(8-22,17(21)24)15(14)19(13)10-4-2-3-5-12(10)20-16(19)23/h2-5,8-9,11,13-15H,6-7H2,1H3,(H,20,23)/t9?,11-,13+,14?,15?,18?,19-/m1/s1
InChIKeyCZBXPPZKTQMZNC-IEPLBSMXSA-N
XLogP0.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
(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)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 162947359
(3S,5'S,6'S,8'R,11'S)-2'-ethenylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 164610079
(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
(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
(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
(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,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione
CID 10911451

Frequently Asked Questions

What is the IUPAC name of (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde?
The IUPAC name of (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde (CID 135014111) is (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde.
What is the SMILES notation for (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde?
The canonical SMILES for (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde is CN1C(=O)C2(C=O)C3C1C1CO[C@@H](C[C@H]12)[C@@]31C(=O)Nc2ccccc21.
What is the InChIKey of (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde?
The InChIKey is CZBXPPZKTQMZNC-IEPLBSMXSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-21-14-9-7-25-13-6-11(9)18(8-22,17(21)24)15(14)19(13)10-4-2-3-5-12(10)20-16(19)23/h2-5,8-9,11,13-15H,6-7H2,1H3,(H,20,23)/t9?,11-,13+,14?,15?,18?,19-/m1/s1.
What are the key properties of (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde?
(1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde has a molecular weight of 338.36 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde is sourced from PubChem (CID 135014111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).