acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol

C23H29ClN4O2S — CID 176938175

IUPACacetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol
SMILESCC1=NN(C)C2CN=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)N12.CC=O.OC1CC1
InChIInChI=1S/C18H19ClN4S.C3H6O.C2H4O/c1-10-11(2)24-18-16(10)17(13-5-7-14(19)8-6-13)20-9-15-22(4)21-12(3)23(15)18;4-3-1-2-3;1-2-3/h5-8,15H,9H2,1-4H3;3-4H,1-2H2;2H,1H3
InChIKeyOWSHKFLSFCSDHP-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.63
Rot. Bonds1

About acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol

acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol (PubChem CID 176938175) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol.

Molecular Properties

Compound Nameacetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol
PubChem CID176938175
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.03 g/mol
Exact Mass460.17
IUPAC Nameacetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol
SMILESCC1=NN(C)C2CN=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)N12.CC=O.OC1CC1
InChIInChI=1S/C18H19ClN4S.C3H6O.C2H4O/c1-10-11(2)24-18-16(10)17(13-5-7-14(19)8-6-13)20-9-15-22(4)21-12(3)23(15)18;4-3-1-2-3;1-2-3/h5-8,15H,9H2,1-4H3;3-4H,1-2H2;2H,1H3
InChIKeyOWSHKFLSFCSDHP-UHFFFAOYSA-N
XLogP4.63
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol with MolForge

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Related Compounds

acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
CID 144853678
7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid
CID 177039831
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide
CID 3187968
5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde
CID 145320245
(Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid
CID 145256249
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 124581723
5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
CID 176970176
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethane-1,1-diol
CID 123715073
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 19696132
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-(4-methylpiperazin-1-yl)butan-2-one
CID 159114850
(E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide
CID 176938172

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol?
The IUPAC name of acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol (CID 176938175) is acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol.
What is the SMILES notation for acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol?
The canonical SMILES for acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol is CC1=NN(C)C2CN=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)N12.CC=O.OC1CC1.
What is the InChIKey of acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol?
The InChIKey is OWSHKFLSFCSDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4S.C3H6O.C2H4O/c1-10-11(2)24-18-16(10)17(13-5-7-14(19)8-6-13)20-9-15-22(4)21-12(3)23(15)18;4-3-1-2-3;1-2-3/h5-8,15H,9H2,1-4H3;3-4H,1-2H2;2H,1H3.
What are the key properties of acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol?
acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol has a molecular weight of 461.03 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol is sourced from PubChem (CID 176938175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).