16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid

C37H36ClN3O3S — CID 71131203

IUPAC16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
SMILESCCCC(CCC)c1c2n(c3cc(C(=O)O)sc13)CCNc1c-2ccc2[nH]c(-c3cc(OC)ccc3-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C37H36ClN3O3S/c1-4-6-22(7-5-2)33-35-26-14-15-29-28(34(26)39-16-17-41(35)31-20-32(37(42)43)45-36(31)33)19-30(40-29)27-18-24(44-3)12-13-25(27)21-8-10-23(38)11-9-21/h8-15,18-20,22,39-40H,4-7,16-17H2,1-3H3,(H,42,43)
InChIKeyYIMGINQVOWTXQR-UHFFFAOYSA-N
MW638.23 g/mol
LogP10.65
Rot. Bonds9

About 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid

16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid (PubChem CID 71131203) has the molecular formula C37H36ClN3O3S and a molecular weight of 638.23 g/mol. Its IUPAC name is 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid.

Molecular Properties

Compound Name16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
PubChem CID71131203
Molecular FormulaC37H36ClN3O3S
Molecular Weight638.23 g/mol
Exact Mass637.22
IUPAC Name16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
SMILESCCCC(CCC)c1c2n(c3cc(C(=O)O)sc13)CCNc1c-2ccc2[nH]c(-c3cc(OC)ccc3-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C37H36ClN3O3S/c1-4-6-22(7-5-2)33-35-26-14-15-29-28(34(26)39-16-17-41(35)31-20-32(37(42)43)45-36(31)33)19-30(40-29)27-18-24(44-3)12-13-25(27)21-8-10-23(38)11-9-21/h8-15,18-20,22,39-40H,4-7,16-17H2,1-3H3,(H,42,43)
InChIKeyYIMGINQVOWTXQR-UHFFFAOYSA-N
XLogP10.65
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.23
LogP ≤ 510.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid?
The IUPAC name of 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid (CID 71131203) is 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid.
What is the SMILES notation for 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid?
The canonical SMILES for 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid is CCCC(CCC)c1c2n(c3cc(C(=O)O)sc13)CCNc1c-2ccc2[nH]c(-c3cc(OC)ccc3-c3ccc(Cl)cc3)cc12.
What is the InChIKey of 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid?
The InChIKey is YIMGINQVOWTXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN3O3S/c1-4-6-22(7-5-2)33-35-26-14-15-29-28(34(26)39-16-17-41(35)31-20-32(37(42)43)45-36(31)33)19-30(40-29)27-18-24(44-3)12-13-25(27)21-8-10-23(38)11-9-21/h8-15,18-20,22,39-40H,4-7,16-17H2,1-3H3,(H,42,43).
What are the key properties of 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid?
16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid has a molecular weight of 638.23 g/mol, XLogP of 10.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid is sourced from PubChem (CID 71131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).