(7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol

C31H41ClN2O4S — CID 145026131

IUPAC(7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1/C=C\CC(C)(C)S(=O)NC3=O.CO
InChIInChI=1S/C30H37ClN2O3S.CH4O/c1-4-6-21-15-25(31)11-12-26(21)24-18-33-17-23-9-8-20(23)7-5-14-30(2,3)37(35)32-29(34)22-10-13-28(36-19-24)27(33)16-22;1-2/h5,7,10-13,15-16,20,23-24H,4,6,8-9,14,17-19H2,1-3H3,(H,32,34);2H,1H3/b7-5-;
InChIKeyFXHAJLYZLLLTLE-YJOCEBFMSA-N
MW573.20 g/mol
LogP6.04
Rot. Bonds3

About (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol

(7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol (PubChem CID 145026131) has the molecular formula C31H41ClN2O4S and a molecular weight of 573.20 g/mol. Its IUPAC name is (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol.

Molecular Properties

Compound Name(7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol
PubChem CID145026131
Molecular FormulaC31H41ClN2O4S
Molecular Weight573.20 g/mol
Exact Mass572.25
IUPAC Name(7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1/C=C\CC(C)(C)S(=O)NC3=O.CO
InChIInChI=1S/C30H37ClN2O3S.CH4O/c1-4-6-21-15-25(31)11-12-26(21)24-18-33-17-23-9-8-20(23)7-5-14-30(2,3)37(35)32-29(34)22-10-13-28(36-19-24)27(33)16-22;1-2/h5,7,10-13,15-16,20,23-24H,4,6,8-9,14,17-19H2,1-3H3,(H,32,34);2H,1H3/b7-5-;
InChIKeyFXHAJLYZLLLTLE-YJOCEBFMSA-N
XLogP6.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.20
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol with MolForge

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Related Compounds

(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 137398839
(7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane
CID 142444379
20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one
CID 142532626
(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;formaldehyde
CID 142444502
(8E,11R)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026167
(8E)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026108
(8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
CID 142442940
22-(4-chloro-2-propylphenyl)-7-(hydroxymethyl)-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142537600
(8E)-22-(4-chloro-2-propylphenyl)-7-(2-hydroxyethyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 142445002
(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
CID 142444874
22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one
CID 155008454
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;1,4-dimethylpiperazine
CID 142537803

Frequently Asked Questions

What is the IUPAC name of (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol?
The IUPAC name of (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol (CID 145026131) is (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol.
What is the SMILES notation for (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol?
The canonical SMILES for (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1/C=C\CC(C)(C)S(=O)NC3=O.CO.
What is the InChIKey of (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol?
The InChIKey is FXHAJLYZLLLTLE-YJOCEBFMSA-N. The full InChI is InChI=1S/C30H37ClN2O3S.CH4O/c1-4-6-21-15-25(31)11-12-26(21)24-18-33-17-23-9-8-20(23)7-5-14-30(2,3)37(35)32-29(34)22-10-13-28(36-19-24)27(33)16-22;1-2/h5,7,10-13,15-16,20,23-24H,4,6,8-9,14,17-19H2,1-3H3,(H,32,34);2H,1H3/b7-5-;.
What are the key properties of (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol?
(7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol has a molecular weight of 573.20 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol is sourced from PubChem (CID 145026131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).