22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine

C39H56ClN3O5S — CID 142532632

IUPAC22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine
SMILESC1CCNC1.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C1OCCCO1)CCCC(O)C(C)SNC3=O
InChIInChI=1S/C35H47ClN2O5S.C4H9N/c1-3-6-23-17-27(36)11-13-28(23)26-20-38-19-25-9-12-29(25)30(35-41-15-5-16-42-35)7-4-8-32(39)22(2)44-37-34(40)24-10-14-33(43-21-26)31(38)18-24;1-2-4-5-3-1/h10-11,13-14,17-18,22,25-26,29-30,32,35,39H,3-9,12,15-16,19-21H2,1-2H3,(H,37,40);5H,1-4H2
InChIKeyWHOZZRFDYPTEPA-UHFFFAOYSA-N
MW714.41 g/mol
LogP7.36
Rot. Bonds4

About 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine

22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine (PubChem CID 142532632) has the molecular formula C39H56ClN3O5S and a molecular weight of 714.41 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine.

Molecular Properties

Compound Name22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine
PubChem CID142532632
Molecular FormulaC39H56ClN3O5S
Molecular Weight714.41 g/mol
Exact Mass713.36
IUPAC Name22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine
SMILESC1CCNC1.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C1OCCCO1)CCCC(O)C(C)SNC3=O
InChIInChI=1S/C35H47ClN2O5S.C4H9N/c1-3-6-23-17-27(36)11-13-28(23)26-20-38-19-25-9-12-29(25)30(35-41-15-5-16-42-35)7-4-8-32(39)22(2)44-37-34(40)24-10-14-33(43-21-26)31(38)18-24;1-2-4-5-3-1/h10-11,13-14,17-18,22,25-26,29-30,32,35,39H,3-9,12,15-16,19-21H2,1-2H3,(H,37,40);5H,1-4H2
InChIKeyWHOZZRFDYPTEPA-UHFFFAOYSA-N
XLogP7.36
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.41
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine 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
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-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;3-fluoroazetidine
CID 142532943
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-12-(methoxymethyl)-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 142532480
(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
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-methoxyethoxy)-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 145026140
12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 145026253
(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)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 137398783
(8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 174035166
(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

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine?
The IUPAC name of 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine (CID 142532632) is 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine.
What is the SMILES notation for 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine?
The canonical SMILES for 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine is C1CCNC1.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C1OCCCO1)CCCC(O)C(C)SNC3=O.
What is the InChIKey of 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine?
The InChIKey is WHOZZRFDYPTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN2O5S.C4H9N/c1-3-6-23-17-27(36)11-13-28(23)26-20-38-19-25-9-12-29(25)30(35-41-15-5-16-42-35)7-4-8-32(39)22(2)44-37-34(40)24-10-14-33(43-21-26)31(38)18-24;1-2-4-5-3-1/h10-11,13-14,17-18,22,25-26,29-30,32,35,39H,3-9,12,15-16,19-21H2,1-2H3,(H,37,40);5H,1-4H2.
What are the key properties of 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine?
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine has a molecular weight of 714.41 g/mol, XLogP of 7.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine is sourced from PubChem (CID 142532632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).