(2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione

C20H22N2O3 — CID 135696852

IUPAC(2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione
SMILESC/C(O)=C1/C(=O)[C@@H]2[C@H]3C4CNc5cccc(c54)C[C@H]3C(C)(C)N2C1=O
InChIInChI=1S/C20H22N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,11-12,16-17,21,23H,7-8H2,1-3H3/b14-9+/t11?,12-,16+,17+/m1/s1
InChIKeyKPVIPBVEDLHFDH-FBVPOGLMSA-N
MW338.41 g/mol
LogP2.39
Rot. Bonds

About (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione

(2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione (PubChem CID 135696852) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione.

Molecular Properties

Compound Name(2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione
PubChem CID135696852
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione
SMILESC/C(O)=C1/C(=O)[C@@H]2[C@H]3C4CNc5cccc(c54)C[C@H]3C(C)(C)N2C1=O
InChIInChI=1S/C20H22N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,11-12,16-17,21,23H,7-8H2,1-3H3/b14-9+/t11?,12-,16+,17+/m1/s1
InChIKeyKPVIPBVEDLHFDH-FBVPOGLMSA-N
XLogP2.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione
CID 135464234
Speradine A
CID 54699141
Asperorydine I
CID 139591421
1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione
CID 162814721
5'-benzyl-3'-(2-methylpropyl)-1-(prop-2-en-1-yl)-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione
CID 4148954
5'-cyclohexyl-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione
CID 6458767
N-benzyl-N-ethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 22553681
N-(3,5-dimethylphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 22553712
N-(3-acetylphenyl)-2-oxo-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
CID 22553713
N-[3-[cyclohexyl(methyl)amino]propyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 22553731
N-(4-acetylphenyl)-1-methyl-2-oxo-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
CID 22553744
1'-methyl-N-[(4-methylphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 22553763

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione?
The IUPAC name of (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione (CID 135696852) is (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione.
What is the SMILES notation for (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione?
The canonical SMILES for (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione is C/C(O)=C1/C(=O)[C@@H]2[C@H]3C4CNc5cccc(c54)C[C@H]3C(C)(C)N2C1=O.
What is the InChIKey of (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione?
The InChIKey is KPVIPBVEDLHFDH-FBVPOGLMSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,11-12,16-17,21,23H,7-8H2,1-3H3/b14-9+/t11?,12-,16+,17+/m1/s1.
What are the key properties of (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione?
(2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione has a molecular weight of 338.41 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6-dione is sourced from PubChem (CID 135696852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).