(9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one

C22H30N2O2 — CID 100990107

IUPAC(9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one
SMILESC/C=C1\CN(C)CCC23C(=O)C[C@@H]1[C@@H](CO)[C@@H]2N(CC)c1ccccc13
InChIInChI=1S/C22H30N2O2/c1-4-15-13-23(3)11-10-22-18-8-6-7-9-19(18)24(5-2)21(22)17(14-25)16(15)12-20(22)26/h4,6-9,16-17,21,25H,5,10-14H2,1-3H3/b15-4+/t16-,17+,21-,22?/m0/s1
InChIKeyVFLFRGGUKLQVMU-BBOWCOHCSA-N
MW354.49 g/mol
LogP2.61
Rot. Bonds2

About (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one

(9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one (PubChem CID 100990107) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one.

Molecular Properties

Compound Name(9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one
PubChem CID100990107
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one
SMILESC/C=C1\CN(C)CCC23C(=O)C[C@@H]1[C@@H](CO)[C@@H]2N(CC)c1ccccc13
InChIInChI=1S/C22H30N2O2/c1-4-15-13-23(3)11-10-22-18-8-6-7-9-19(18)24(5-2)21(22)17(14-25)16(15)12-20(22)26/h4,6-9,16-17,21,25H,5,10-14H2,1-3H3/b15-4+/t16-,17+,21-,22?/m0/s1
InChIKeyVFLFRGGUKLQVMU-BBOWCOHCSA-N
XLogP2.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one with MolForge

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Related Compounds

(1R,2S,3S,5S,6S,9Z)-9-ethylidene-2-(hydroxymethyl)-1'-methylspiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2'-one
CID 162917448
(1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
CID 163015309
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
[(1R,11R,12E,17R,18R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-18-yl] acetate
CID 164683584
[(1R,9S,10R,11R,12E,17S)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methyl acetate
CID 14482785
12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
CID 162933097
2-amino-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84719129
methyl 9-ethylidene-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624294
(6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
CID 162411373
23-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione
CID 633892
1'-(2-ethylpyrazole-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 110875643
(1R,12R,13R,14E,19S,21S)-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
CID 98514778

Frequently Asked Questions

What is the IUPAC name of (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one?
The IUPAC name of (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one (CID 100990107) is (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one.
What is the SMILES notation for (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one?
The canonical SMILES for (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one is C/C=C1\CN(C)CCC23C(=O)C[C@@H]1[C@@H](CO)[C@@H]2N(CC)c1ccccc13.
What is the InChIKey of (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one?
The InChIKey is VFLFRGGUKLQVMU-BBOWCOHCSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-15-13-23(3)11-10-22-18-8-6-7-9-19(18)24(5-2)21(22)17(14-25)16(15)12-20(22)26/h4,6-9,16-17,21,25H,5,10-14H2,1-3H3/b15-4+/t16-,17+,21-,22?/m0/s1.
What are the key properties of (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one?
(9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one has a molecular weight of 354.49 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,11R,12Z)-8-ethyl-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2,4,6-trien-17-one is sourced from PubChem (CID 100990107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).