(2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H33N3O7S — CID 86574770

IUPAC(2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(ccc(=O)n2-c2cccc(NS(C)(=O)=O)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H33N3O7S/c1-19-17-25-23(10-12-27(38)37(25)22-8-6-7-21(18-22)36-45(5,41)42)30(28(19)32(33(39)40)44-34(2,3)4)24-9-11-26-29-20(14-16-43-26)13-15-35-31(24)29/h6-13,15,17-18,32,36H,14,16H2,1-5H3,(H,39,40)/t32-/m0/s1
InChIKeyXNGFIKUBQJMCCV-YTTGMZPUSA-N
MW627.72 g/mol
LogP5.76
Rot. Bonds7

About (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86574770) has the molecular formula C34H33N3O7S and a molecular weight of 627.72 g/mol. Its IUPAC name is (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86574770
Molecular FormulaC34H33N3O7S
Molecular Weight627.72 g/mol
Exact Mass627.20
IUPAC Name(2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(ccc(=O)n2-c2cccc(NS(C)(=O)=O)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H33N3O7S/c1-19-17-25-23(10-12-27(38)37(25)22-8-6-7-21(18-22)36-45(5,41)42)30(28(19)32(33(39)40)44-34(2,3)4)24-9-11-26-29-20(14-16-43-26)13-15-35-31(24)29/h6-13,15,17-18,32,36H,14,16H2,1-5H3,(H,39,40)/t32-/m0/s1
InChIKeyXNGFIKUBQJMCCV-YTTGMZPUSA-N
XLogP5.76
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86574770) is (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(ccc(=O)n2-c2cccc(NS(C)(=O)=O)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XNGFIKUBQJMCCV-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H33N3O7S/c1-19-17-25-23(10-12-27(38)37(25)22-8-6-7-21(18-22)36-45(5,41)42)30(28(19)32(33(39)40)44-34(2,3)4)24-9-11-26-29-20(14-16-43-26)13-15-35-31(24)29/h6-13,15,17-18,32,36H,14,16H2,1-5H3,(H,39,40)/t32-/m0/s1.
What are the key properties of (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 627.72 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[3-(methanesulfonamido)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86574770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).