(10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid

C33H32ClN3O4 — CID 137487061

IUPAC(10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid
SMILESCc1c(COc2cc3c(cc2Cl)CN[C@H](C(=O)O)CCCCNC(=O)c2cncc-3c2)cccc1-c1ccccc1
InChIInChI=1S/C33H32ClN3O4/c1-21-23(10-7-11-27(21)22-8-3-2-4-9-22)20-41-31-16-28-24-14-26(18-35-17-24)32(38)36-13-6-5-12-30(33(39)40)37-19-25(28)15-29(31)34/h2-4,7-11,14-18,30,37H,5-6,12-13,19-20H2,1H3,(H,36,38)(H,39,40)/t30-/m0/s1
InChIKeyOKTIWKJDKJDGFP-PMERELPUSA-N
MW570.09 g/mol
LogP6.41
Rot. Bonds5

About (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid

(10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid (PubChem CID 137487061) has the molecular formula C33H32ClN3O4 and a molecular weight of 570.09 g/mol. Its IUPAC name is (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid.

Molecular Properties

Compound Name(10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid
PubChem CID137487061
Molecular FormulaC33H32ClN3O4
Molecular Weight570.09 g/mol
Exact Mass569.21
IUPAC Name(10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid
SMILESCc1c(COc2cc3c(cc2Cl)CN[C@H](C(=O)O)CCCCNC(=O)c2cncc-3c2)cccc1-c1ccccc1
InChIInChI=1S/C33H32ClN3O4/c1-21-23(10-7-11-27(21)22-8-3-2-4-9-22)20-41-31-16-28-24-14-26(18-35-17-24)32(38)36-13-6-5-12-30(33(39)40)37-19-25(28)15-29(31)34/h2-4,7-11,14-18,30,37H,5-6,12-13,19-20H2,1H3,(H,36,38)(H,39,40)/t30-/m0/s1
InChIKeyOKTIWKJDKJDGFP-PMERELPUSA-N
XLogP6.41
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid with MolForge

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CID 118435166
CID 118435166

Frequently Asked Questions

What is the IUPAC name of (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid?
The IUPAC name of (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid (CID 137487061) is (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid.
What is the SMILES notation for (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid?
The canonical SMILES for (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid is Cc1c(COc2cc3c(cc2Cl)CN[C@H](C(=O)O)CCCCNC(=O)c2cncc-3c2)cccc1-c1ccccc1.
What is the InChIKey of (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid?
The InChIKey is OKTIWKJDKJDGFP-PMERELPUSA-N. The full InChI is InChI=1S/C33H32ClN3O4/c1-21-23(10-7-11-27(21)22-8-3-2-4-9-22)20-41-31-16-28-24-14-26(18-35-17-24)32(38)36-13-6-5-12-30(33(39)40)37-19-25(28)15-29(31)34/h2-4,7-11,14-18,30,37H,5-6,12-13,19-20H2,1H3,(H,36,38)(H,39,40)/t30-/m0/s1.
What are the key properties of (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid?
(10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid has a molecular weight of 570.09 g/mol, XLogP of 6.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-16-oxo-9,15,19-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaene-10-carboxylic acid is sourced from PubChem (CID 137487061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).