(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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid

C30H29N3O4 — CID 68591324

About (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid

(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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid (PubChem CID 68591324) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid.

Molecular Properties

• Compound Name: (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid
• PubChem CID: 68591324
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid
• SMILES: C=C(C)O[C@H](C(=O)O)c1c(C)cc2nc(N3CCCC3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C30H29N3O4/c1-17(2)37-29(30(34)35)25-18(3)16-22-20(7-9-24(32-22)33-13-4-5-14-33)27(25)21-6-8-23-26-19(11-15-36-23)10-12-31-28(21)26/h6-10,12,16,29H,1,4-5,11,13-15H2,2-3H3,(H,34,35)/t29-/m0/s1
• InChIKey: MKVWKDUHZWEWFC-LJAQVGFWSA-N
• XLogP: 5.97
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid?

The IUPAC name of (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid (CID 68591324) is (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid.

What is the SMILES notation for (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid?

The canonical SMILES for (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid is C=C(C)O[C@H](C(=O)O)c1c(C)cc2nc(N3CCCC3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid?

The InChIKey is MKVWKDUHZWEWFC-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-17(2)37-29(30(34)35)25-18(3)16-22-20(7-9-24(32-22)33-13-4-5-14-33)27(25)21-6-8-23-26-19(11-15-36-23)10-12-31-28(21)26/h6-10,12,16,29H,1,4-5,11,13-15H2,2-3H3,(H,34,35)/t29-/m0/s1.

What are the key properties of (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid?

(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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid has a molecular weight of 495.58 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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-pyrrolidin-1-ylquinolin-6-yl]-2-prop-1-en-2-yloxyacetic acid is sourced from PubChem (CID 68591324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).