[4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate

C23H29N3O3 — CID 87545965

IUPAC[4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(NC(=O)C2NCCc3ccc(N(C)C)cc32)c(C)c1C
InChIInChI=1S/C23H29N3O3/c1-13-11-20(14(2)15(3)22(13)29-16(4)27)25-23(28)21-19-12-18(26(5)6)8-7-17(19)9-10-24-21/h7-8,11-12,21,24H,9-10H2,1-6H3,(H,25,28)
InChIKeyNTSSABOWKPYKQH-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.43
Rot. Bonds4

About [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate

[4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate (PubChem CID 87545965) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate
PubChem CID87545965
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(NC(=O)C2NCCc3ccc(N(C)C)cc32)c(C)c1C
InChIInChI=1S/C23H29N3O3/c1-13-11-20(14(2)15(3)22(13)29-16(4)27)25-23(28)21-19-12-18(26(5)6)8-7-17(19)9-10-24-21/h7-8,11-12,21,24H,9-10H2,1-6H3,(H,25,28)
InChIKeyNTSSABOWKPYKQH-UHFFFAOYSA-N
XLogP3.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate (CID 87545965) is [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(NC(=O)C2NCCc3ccc(N(C)C)cc32)c(C)c1C.
What is the InChIKey of [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate?
The InChIKey is NTSSABOWKPYKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-13-11-20(14(2)15(3)22(13)29-16(4)27)25-23(28)21-19-12-18(26(5)6)8-7-17(19)9-10-24-21/h7-8,11-12,21,24H,9-10H2,1-6H3,(H,25,28).
What are the key properties of [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate?
[4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate has a molecular weight of 395.50 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 87545965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).