2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide

C27H37N5O3 — CID 25101716

About 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 25101716) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
• PubChem CID: 25101716
• Molecular Formula: C27H37N5O3
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.29
• IUPAC Name: 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C27H37N5O3/c1-27(2,3)20-10-16(11-22(31(7)8)24(20)35-9)23(33)15-32-14-17-12-21(30(5)6)19(26(34)29-4)13-18(17)25(32)28/h10-13,28H,14-15H2,1-9H3,(H,29,34)/b28-25-
• InChIKey: ITTWRYJNLPLTTD-FVDSYPCUSA-N
• XLogP: 3.51
• TPSA: 88.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The IUPAC name of 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 25101716) is 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide.

What is the SMILES notation for 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The canonical SMILES for 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The InChIKey is ITTWRYJNLPLTTD-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-27(2,3)20-10-16(11-22(31(7)8)24(20)35-9)23(33)15-32-14-17-12-21(30(5)6)19(26(34)29-4)13-18(17)25(32)28/h10-13,28H,14-15H2,1-9H3,(H,29,34)/b28-25-.

What are the key properties of 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?

2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 25101716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).