(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

About (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

(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 (PubChem CID 68585265) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	68585265
Molecular Formula	C28H26N2O5
Molecular Weight	470.53 g/mol
Exact Mass	470.18
IUPAC Name	(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
SMILES	C=C(C)O[C@H](C(=O)O)c1c(C)cc2nc(COC)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChI	InChI=1S/C28H26N2O5/c1-15(2)35-27(28(31)32)23-16(3)13-21-19(6-5-18(30-21)14-33-4)25(23)20-7-8-22-24-17(10-12-34-22)9-11-29-26(20)24/h5-9,11,13,27H,1,10,12,14H2,2-4H3,(H,31,32)/t27-/m0/s1
InChIKey	ZHJQTBRFGMANRW-MHZLTWQESA-N
XLogP	5.52
TPSA	90.77 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C(C)O[C@H](C(=O)O)c1c(C)cc2nc(COC)ccc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of (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?

The InChIKey is ZHJQTBRFGMANRW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26N2O5/c1-15(2)35-27(28(31)32)23-16(3)13-21-19(6-5-18(30-21)14-33-4)25(23)20-7-8-22-24-17(10-12-34-22)9-11-29-26(20)24/h5-9,11,13,27H,1,10,12,14H2,2-4H3,(H,31,32)/t27-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 470.53 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 68585265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).