(2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

C20H20N2O3 — CID 137140600

IUPAC(2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione
SMILESC/C(O)=C1/C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O
InChIInChI=1S/C20H20N2O3/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/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9+/t12?,16-,17-/m0/s1
InChIKeyCNZIQHGDUXRUJS-XCRJLZHHSA-N
MW336.39 g/mol
LogP2.83
Rot. Bonds

About (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

(2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione (PubChem CID 137140600) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione.

Molecular Properties

Compound Name(2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione
PubChem CID137140600
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione
SMILESC/C(O)=C1/C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O
InChIInChI=1S/C20H20N2O3/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/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9+/t12?,16-,17-/m0/s1
InChIKeyCNZIQHGDUXRUJS-XCRJLZHHSA-N
XLogP2.83
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(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
1-(4,6-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),3,5,11(18),12,14-hexaen-5-yl)ethanone
CID 136649708
(4R)-1,3,4,5-tetrahydrobenzo[cd]indol-4-ol
CID 124707804
methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
CID 22295730
7-methyl-9-methylidene-6,6a,10,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-8-one
CID 619846
[(6aR,9S,10aR)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 70622855
10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,13,16,18-heptaene
CID 13491943
(6aR,10aR)-9-cyclopentyl-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 67725174
[(2R,3R,4S,7R)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methylazanide
CID 163172740
(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride
CID 54612734
(4S,5S)-4-amino-1,3,4,5-tetrahydrobenzo[cd]indol-5-ol
CID 131862945
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione?
The IUPAC name of (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione (CID 137140600) is (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione.
What is the SMILES notation for (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione?
The canonical SMILES for (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione is C/C(O)=C1/C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O.
What is the InChIKey of (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione?
The InChIKey is CNZIQHGDUXRUJS-XCRJLZHHSA-N. The full InChI is InChI=1S/C20H20N2O3/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/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9+/t12?,16-,17-/m0/s1.
What are the key properties of (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione?
(2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione has a molecular weight of 336.39 g/mol, XLogP of 2.83, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5E)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione is sourced from PubChem (CID 137140600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).