6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide

C26H33N5O3 — CID 67138861

IUPAC6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(C(=C)C)c(OC)c(N(C)C)c1
InChIInChI=1S/C26H33N5O3/c1-15(2)18-9-16(10-22(30(6)7)24(18)34-8)23(32)14-31-13-17-11-21(29(4)5)20(26(33)28-3)12-19(17)25(31)27/h9-12,27H,1,13-14H2,2-8H3,(H,28,33)/b27-25-
InChIKeyOCCXIHFXFNWRAK-RFBIWTDZSA-N
MW463.58 g/mol
LogP3.24
Rot. Bonds8

About 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide

6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67138861) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID67138861
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(C(=C)C)c(OC)c(N(C)C)c1
InChIInChI=1S/C26H33N5O3/c1-15(2)18-9-16(10-22(30(6)7)24(18)34-8)23(32)14-31-13-17-11-21(29(4)5)20(26(33)28-3)12-19(17)25(31)27/h9-12,27H,1,13-14H2,2-8H3,(H,28,33)/b27-25-
InChIKeyOCCXIHFXFNWRAK-RFBIWTDZSA-N
XLogP3.24
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
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 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67138861) is 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(C(=C)C)c(OC)c(N(C)C)c1.
What is the InChIKey of 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is OCCXIHFXFNWRAK-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-15(2)18-9-16(10-22(30(6)7)24(18)34-8)23(32)14-31-13-17-11-21(29(4)5)20(26(33)28-3)12-19(17)25(31)27/h9-12,27H,1,13-14H2,2-8H3,(H,28,33)/b27-25-.
What are the key properties of 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[2-[3-(dimethylamino)-4-methoxy-5-prop-1-en-2-ylphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67138861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).