(2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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

C36H34N4O5 — CID 71626467

IUPAC(2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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)n2Cc2cccc3c2cnn3C)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H34N4O5/c1-20-17-27-23(10-12-29(41)40(27)19-22-7-6-8-26-25(22)18-38-39(26)5)32(30(20)34(35(42)43)45-36(2,3)4)24-9-11-28-31-21(14-16-44-28)13-15-37-33(24)31/h6-13,15,17-18,34H,14,16,19H2,1-5H3,(H,42,43)/t34-/m0/s1
InChIKeyMSTBZBSVJGKBRZ-UMSFTDKQSA-N
MW602.69 g/mol
LogP6.34
Rot. Bonds6

About (2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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-[7-methyl-1-[(1-methylindazol-4-yl)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 71626467) has the molecular formula C36H34N4O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is (2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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-[7-methyl-1-[(1-methylindazol-4-yl)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 CID71626467
Molecular FormulaC36H34N4O5
Molecular Weight602.69 g/mol
Exact Mass602.25
IUPAC Name(2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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)n2Cc2cccc3c2cnn3C)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H34N4O5/c1-20-17-27-23(10-12-29(41)40(27)19-22-7-6-8-26-25(22)18-38-39(26)5)32(30(20)34(35(42)43)45-36(2,3)4)24-9-11-28-31-21(14-16-44-28)13-15-37-33(24)31/h6-13,15,17-18,34H,14,16,19H2,1-5H3,(H,42,43)/t34-/m0/s1
InChIKeyMSTBZBSVJGKBRZ-UMSFTDKQSA-N
XLogP6.34
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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-[7-methyl-1-[(1-methylindazol-4-yl)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-[7-methyl-1-[(1-methylindazol-4-yl)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 71626467) is (2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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-[7-methyl-1-[(1-methylindazol-4-yl)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-[7-methyl-1-[(1-methylindazol-4-yl)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)n2Cc2cccc3c2cnn3C)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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 MSTBZBSVJGKBRZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H34N4O5/c1-20-17-27-23(10-12-29(41)40(27)19-22-7-6-8-26-25(22)18-38-39(26)5)32(30(20)34(35(42)43)45-36(2,3)4)24-9-11-28-31-21(14-16-44-28)13-15-37-33(24)31/h6-13,15,17-18,34H,14,16,19H2,1-5H3,(H,42,43)/t34-/m0/s1.
What are the key properties of (2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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-[7-methyl-1-[(1-methylindazol-4-yl)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 602.69 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-methyl-1-[(1-methylindazol-4-yl)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 71626467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).