4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid

About 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid

4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid (PubChem CID 69461466) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name	4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid
PubChem CID	69461466
Molecular Formula	C29H35N5O5
Molecular Weight	533.63 g/mol
Exact Mass	533.26
IUPAC Name	4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid
SMILES	[H]/N=C1\c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1ccc2c(c1)C(C)(C)CC(=O)N2CCCC(=O)O
InChI	InChI=1S/C29H35N5O5/c1-29(2)14-25(36)34(10-6-7-26(37)38)22-9-8-17(11-21(22)29)24(35)16-33-15-18-12-23(32(4)5)20(28(39)31-3)13-19(18)27(33)30/h8-9,11-13,30H,6-7,10,14-16H2,1-5H3,(H,31,39)(H,37,38)/b30-27+
InChIKey	PPDVOPBKJGEGPG-KDJFERLWSA-N
XLogP	3.02
TPSA	134.11 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid?

The IUPAC name of 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid (CID 69461466) is 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid.

What is the SMILES notation for 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid?

The canonical SMILES for 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid is [H]/N=C1\c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1ccc2c(c1)C(C)(C)CC(=O)N2CCCC(=O)O.

What is the InChIKey of 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid?

The InChIKey is PPDVOPBKJGEGPG-KDJFERLWSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-29(2)14-25(36)34(10-6-7-26(37)38)22-9-8-17(11-21(22)29)24(35)16-33-15-18-12-23(32(4)5)20(28(39)31-3)13-19(18)27(33)30/h8-9,11-13,30H,6-7,10,14-16H2,1-5H3,(H,31,39)(H,37,38)/b30-27+.

What are the key properties of 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid?

4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid has a molecular weight of 533.63 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]butanoic acid is sourced from PubChem (CID 69461466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).