2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H36N4O4 — CID 123228468

IUPAC2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=C1C=Cc2c(cc(C)c(C(OC(C)(C)C)C(=O)O)c2-c2ccc3c4c(ccnc24)CCO3)N1Cc1cccc2c1cnn2C
InChIInChI=1S/C37H36N4O4/c1-21-18-29-25(11-10-22(2)41(29)20-24-8-7-9-28-27(24)19-39-40(28)6)33(31(21)35(36(42)43)45-37(3,4)5)26-12-13-30-32-23(15-17-44-30)14-16-38-34(26)32/h7-14,16,18-19,35H,2,15,17,20H2,1,3-6H3,(H,42,43)
InChIKeyUXWWLGBQSQPWIM-UHFFFAOYSA-N
MW600.72 g/mol
LogP7.52
Rot. Bonds6

About 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123228468) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123228468
Molecular FormulaC37H36N4O4
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC Name2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=C1C=Cc2c(cc(C)c(C(OC(C)(C)C)C(=O)O)c2-c2ccc3c4c(ccnc24)CCO3)N1Cc1cccc2c1cnn2C
InChIInChI=1S/C37H36N4O4/c1-21-18-29-25(11-10-22(2)41(29)20-24-8-7-9-28-27(24)19-39-40(28)6)33(31(21)35(36(42)43)45-37(3,4)5)26-12-13-30-32-23(15-17-44-30)14-16-38-34(26)32/h7-14,16,18-19,35H,2,15,17,20H2,1,3-6H3,(H,42,43)
InChIKeyUXWWLGBQSQPWIM-UHFFFAOYSA-N
XLogP7.52
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CID 66561902
2-(1-(3-(6-benzoyl-1-propylnaphthalen-2-yloxy)propyl)-1H-indol-6-yloxy)-2-methylpropanoic acid
CID 16090859
(2S)-2-[2,7-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59613670
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(1-methylpyrazol-4-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645042
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645043
2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000758
2-[6-(2,6-Diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 166629536
(2S)-2-tert-butoxy-2-[5-(4,4-dimethyl-1-piperidyl)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-7-methyl-pyrazolo[1,5-a]pyridin-6-yl]acetic acid
CID 168296805
[1-(4-Cyanophenyl)-7-methoxy-3-methyl-3H-pyrazolo[3,4-c]quinolin-8-yloxy]-(4-fluorophenyl)acetic acid
CID 56592772
2-[1-(4-Cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid
CID 56592773
US10112899, Example 299
CID 118648553
US10106504, Example 43
CID 126601960

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123228468) is 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=C1C=Cc2c(cc(C)c(C(OC(C)(C)C)C(=O)O)c2-c2ccc3c4c(ccnc24)CCO3)N1Cc1cccc2c1cnn2C.
What is the InChIKey of 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UXWWLGBQSQPWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-21-18-29-25(11-10-22(2)41(29)20-24-8-7-9-28-27(24)19-39-40(28)6)33(31(21)35(36(42)43)45-37(3,4)5)26-12-13-30-32-23(15-17-44-30)14-16-38-34(26)32/h7-14,16,18-19,35H,2,15,17,20H2,1,3-6H3,(H,42,43).
What are the key properties of 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 600.72 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-2-methylidene-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)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123228468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).