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

C32H44BrN5O5 — CID 69457836

IUPAC2-[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
SMILESBr.[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
InChIInChI=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-;
InChIKeyQDPQXFMSJQDGBV-LFYSYJDQSA-N
MW658.64 g/mol
LogP4.71
Rot. Bonds9

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 Name2-[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 CID69457836
Molecular FormulaC32H44BrN5O5
Molecular Weight658.64 g/mol
Exact Mass657.25
IUPAC Name2-[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
SMILESBr.[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
InChIInChI=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-;
InChIKeyQDPQXFMSJQDGBV-LFYSYJDQSA-N
XLogP4.71
TPSA126.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.64
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).