2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

C28H38N4O4 — CID 25100655

IUPAC2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(NC(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C28H38N4O4/c1-9-36-24-12-18-14-32(26(29)19(18)13-20(24)27(34)30-7)15-23(33)17-10-21(28(4,5)6)25(35-8)22(11-17)31-16(2)3/h10-13,16,29,31H,9,14-15H2,1-8H3,(H,30,34)/b29-26-
InChIKeyQZAPQHCWVYZNSN-WCTVFOPTSA-N
MW494.64 g/mol
LogP4.60
Rot. Bonds9

About 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 25100655) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID25100655
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(NC(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C28H38N4O4/c1-9-36-24-12-18-14-32(26(29)19(18)13-20(24)27(34)30-7)15-23(33)17-10-21(28(4,5)6)25(35-8)22(11-17)31-16(2)3/h10-13,16,29,31H,9,14-15H2,1-8H3,(H,30,34)/b29-26-
InChIKeyQZAPQHCWVYZNSN-WCTVFOPTSA-N
XLogP4.60
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 25100655) is 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(NC(C)C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is QZAPQHCWVYZNSN-WCTVFOPTSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-9-36-24-12-18-14-32(26(29)19(18)13-20(24)27(34)30-7)15-23(33)17-10-21(28(4,5)6)25(35-8)22(11-17)31-16(2)3/h10-13,16,29,31H,9,14-15H2,1-8H3,(H,30,34)/b29-26-.
What are the key properties of 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 25100655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).