2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide

About 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide

2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide (PubChem CID 69457836) has the molecular formula C32H44BrN5O5 and a molecular weight of 658.64 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide.

Molecular Properties

Compound Name	2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide
PubChem CID	69457836
Molecular Formula	C32H44BrN5O5
Molecular Weight	658.64 g/mol
Exact Mass	657.25
IUPAC Name	2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide
SMILES	Br.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2CCC(CC(=O)O)CC2)c(OC)c(C(C)(C)C)c1
InChI	InChI=1S/C32H43N5O5.BrH/c1-32(2,3)24-13-20(14-26(29(24)42-7)36-10-8-19(9-11-36)12-28(39)40)27(38)18-37-17-21-15-25(35(5)6)23(31(41)34-4)16-22(21)30(37)33;/h13-16,19,33H,8-12,17-18H2,1-7H3,(H,34,41)(H,39,40);1H/b33-30-;
InChIKey	QDPQXFMSJQDGBV-LFYSYJDQSA-N
XLogP	4.71
TPSA	126.27 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide?

The IUPAC name of 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide (CID 69457836) is 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide.

What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide?

The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2CCC(CC(=O)O)CC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide?

The InChIKey is QDPQXFMSJQDGBV-LFYSYJDQSA-N. The full InChI is InChI=1S/C32H43N5O5.BrH/c1-32(2,3)24-13-20(14-26(29(24)42-7)36-10-8-19(9-11-36)12-28(39)40)27(38)18-37-17-21-15-25(35(5)6)23(31(41)34-4)16-22(21)30(37)33;/h13-16,19,33H,8-12,17-18H2,1-7H3,(H,34,41)(H,39,40);1H/b33-30-;.

What are the key properties of 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide?

2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide has a molecular weight of 658.64 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide is sourced from PubChem (CID 69457836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).