24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one

C34H45ClN2O4 — CID 153341157

IUPAC24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C1CC(CCO1)CCN(C)C(=O)CC3O
InChIInChI=1S/C34H45ClN2O4/c1-3-4-23-16-27(35)7-9-28(23)26-20-37-19-25-5-8-29(25)33-15-22(12-14-40-33)11-13-36(2)34(39)18-31(38)24-6-10-32(41-21-26)30(37)17-24/h6-7,9-10,16-17,22,25-26,29,31,33,38H,3-5,8,11-15,18-21H2,1-2H3
InChIKeyRQTDICWEUFYDER-UHFFFAOYSA-N
MW581.20 g/mol
LogP6.38
Rot. Bonds3

About 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one

24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one (PubChem CID 153341157) has the molecular formula C34H45ClN2O4 and a molecular weight of 581.20 g/mol. Its IUPAC name is 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one.

Molecular Properties

Compound Name24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one
PubChem CID153341157
Molecular FormulaC34H45ClN2O4
Molecular Weight581.20 g/mol
Exact Mass580.31
IUPAC Name24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C1CC(CCO1)CCN(C)C(=O)CC3O
InChIInChI=1S/C34H45ClN2O4/c1-3-4-23-16-27(35)7-9-28(23)26-20-37-19-25-5-8-29(25)33-15-22(12-14-40-33)11-13-36(2)34(39)18-31(38)24-6-10-32(41-21-26)30(37)17-24/h6-7,9-10,16-17,22,25-26,29,31,33,38H,3-5,8,11-15,18-21H2,1-2H3
InChIKeyRQTDICWEUFYDER-UHFFFAOYSA-N
XLogP6.38
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.20
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one with MolForge

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Related Compounds

(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid
CID 153341362
(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-ol
CID 153341162
(6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one
CID 139477146
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
(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
(6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid
CID 139477134
(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
(5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide
CID 174033050
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
(6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid
CID 153341363
(6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid
CID 153341182

Frequently Asked Questions

What is the IUPAC name of 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one?
The IUPAC name of 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one (CID 153341157) is 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one.
What is the SMILES notation for 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one?
The canonical SMILES for 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C1CC(CCO1)CCN(C)C(=O)CC3O.
What is the InChIKey of 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one?
The InChIKey is RQTDICWEUFYDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN2O4/c1-3-4-23-16-27(35)7-9-28(23)26-20-37-19-25-5-8-29(25)33-15-22(12-14-40-33)11-13-36(2)34(39)18-31(38)24-6-10-32(41-21-26)30(37)17-24/h6-7,9-10,16-17,22,25-26,29,31,33,38H,3-5,8,11-15,18-21H2,1-2H3.
What are the key properties of 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one?
24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one has a molecular weight of 581.20 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one is sourced from PubChem (CID 153341157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).