4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide

C29H23N3O3 — CID 123220229

IUPAC4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide
SMILESCc1cc(-c2ccc3c4c(ccnc24)CCO3)c2ccc(OCc3ccc(C(N)=O)cc3)nc2c1
InChIInChI=1S/C29H23N3O3/c1-17-14-23(22-6-8-25-27-19(11-13-34-25)10-12-31-28(22)27)21-7-9-26(32-24(21)15-17)35-16-18-2-4-20(5-3-18)29(30)33/h2-10,12,14-15H,11,13,16H2,1H3,(H2,30,33)
InChIKeyHGAWUOAHUSIVMI-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.37
Rot. Bonds5

About 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide

4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide (PubChem CID 123220229) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide.

Molecular Properties

Compound Name4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide
PubChem CID123220229
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide
SMILESCc1cc(-c2ccc3c4c(ccnc24)CCO3)c2ccc(OCc3ccc(C(N)=O)cc3)nc2c1
InChIInChI=1S/C29H23N3O3/c1-17-14-23(22-6-8-25-27-19(11-13-34-25)10-12-31-28(22)27)21-7-9-26(32-24(21)15-17)35-16-18-2-4-20(5-3-18)29(30)33/h2-10,12,14-15H,11,13,16H2,1H3,(H2,30,33)
InChIKeyHGAWUOAHUSIVMI-UHFFFAOYSA-N
XLogP5.37
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide with MolForge

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Related Compounds

2-[6-carbamoyl-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-methylbutan-2-yloxy)acetic acid
CID 78137336
1-(cyclopropylmethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one
CID 154464559
(2R)-2-[2-(acetyloxymethyl)-7-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 66631618
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68591873
ethyl (2S)-2-[2-(hydroxymethyl)-7-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]acetate
CID 68586677
(2S)-2-[2-(methoxymethyl)-7-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-prop-1-en-2-yloxyacetic acid
CID 68585265
2-butoxy-2-[2-(hydroxymethyl)-7-methyl-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 66631856
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
(2S)-2-[7-methyl-2-(methylamino)-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 71626672
2-[2-cyano-7-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-propan-2-yloxyacetic acid
CID 123910327
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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide?
The IUPAC name of 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide (CID 123220229) is 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide.
What is the SMILES notation for 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide?
The canonical SMILES for 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide is Cc1cc(-c2ccc3c4c(ccnc24)CCO3)c2ccc(OCc3ccc(C(N)=O)cc3)nc2c1.
What is the InChIKey of 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide?
The InChIKey is HGAWUOAHUSIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-17-14-23(22-6-8-25-27-19(11-13-34-25)10-12-31-28(22)27)21-7-9-26(32-24(21)15-17)35-16-18-2-4-20(5-3-18)29(30)33/h2-10,12,14-15H,11,13,16H2,1H3,(H2,30,33).
What are the key properties of 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide?
4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide has a molecular weight of 461.52 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide is sourced from PubChem (CID 123220229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).