2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid

C36H36N4O4 — CID 123968816

IUPAC2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(-c3cnc(N4CCCC4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C36H36N4O4/c1-21-15-24-16-23(25-19-38-35(39-20-25)40-12-5-6-13-40)7-8-26(24)32(27(21)17-30(41)42)33-29(44-36(2,3)4)18-28-31-22(10-14-43-28)9-11-37-34(31)33/h7-9,11,15-16,18-20H,5-6,10,12-14,17H2,1-4H3,(H,41,42)
InChIKeyOQGMPNHZKSPJEE-UHFFFAOYSA-N
MW588.71 g/mol
LogP7.16
Rot. Bonds6

About 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid

2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid (PubChem CID 123968816) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
PubChem CID123968816
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Name2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(-c3cnc(N4CCCC4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C36H36N4O4/c1-21-15-24-16-23(25-19-38-35(39-20-25)40-12-5-6-13-40)7-8-26(24)32(27(21)17-30(41)42)33-29(44-36(2,3)4)18-28-31-22(10-14-43-28)9-11-37-34(31)33/h7-9,11,15-16,18-20H,5-6,10,12-14,17H2,1-4H3,(H,41,42)
InChIKeyOQGMPNHZKSPJEE-UHFFFAOYSA-N
XLogP7.16
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid with MolForge

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Related Compounds

2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid
CID 123630435
2-[2-imidazol-1-yl-7-methyl-5-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]quinolin-6-yl]acetic acid
CID 134391016
2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
CID 123272117
(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71620768
(1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)
CID 161281554
(1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 118027156
2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78137629
2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
CID 129163427
6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one
CID 123583310
2-[6-chloro-5-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
CID 123824695
2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid
CID 68597126
2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(2-phenylethynyl)quinolin-6-yl]acetic acid
CID 134390993

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid (CID 123968816) is 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid is Cc1cc2cc(-c3cnc(N4CCCC4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The InChIKey is OQGMPNHZKSPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-21-15-24-16-23(25-19-38-35(39-20-25)40-12-5-6-13-40)7-8-26(24)32(27(21)17-30(41)42)33-29(44-36(2,3)4)18-28-31-22(10-14-43-28)9-11-37-34(31)33/h7-9,11,15-16,18-20H,5-6,10,12-14,17H2,1-4H3,(H,41,42).
What are the key properties of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid has a molecular weight of 588.71 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 123968816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).