2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H28N2O3 — CID 123328824

About 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123328824) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123328824
• Molecular Formula: C29H28N2O3
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)C2C(C)C32)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H28N2O3/c1-14-21-17-10-11-19(26-25(17)18(22(14)21)12-13-30-26)24-16-8-6-7-9-20(16)31-15(2)23(24)27(28(32)33)34-29(3,4)5/h6-14,21-22,27H,1-5H3,(H,32,33)
• InChIKey: OBXATFIJWLWLOA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123328824) is 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)C2C(C)C32)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OBXATFIJWLWLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-14-21-17-10-11-19(26-25(17)18(22(14)21)12-13-30-26)24-16-8-6-7-9-20(16)31-15(2)23(24)27(28(32)33)34-29(3,4)5/h6-14,21-22,27H,1-5H3,(H,32,33).

What are the key properties of 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 452.55 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-(3-methyl-8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123328824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).