N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide

C26H29N3O2S — CID 59626637

IUPACN-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2ccn3c(C(=O)N(C)C(C)(C)C)nc(-c4cccs4)c3c2cc1C=C(C)C
InChIInChI=1S/C26H29N3O2S/c1-16(2)13-18-14-19-17(15-20(18)31-7)10-11-29-23(19)22(21-9-8-12-32-21)27-24(29)25(30)28(6)26(3,4)5/h8-15H,1-7H3
InChIKeyZRKMIBVGOMZTAE-UHFFFAOYSA-N
MW447.60 g/mol
LogP6.52
Rot. Bonds4

About N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide

N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide (PubChem CID 59626637) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide
PubChem CID59626637
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2ccn3c(C(=O)N(C)C(C)(C)C)nc(-c4cccs4)c3c2cc1C=C(C)C
InChIInChI=1S/C26H29N3O2S/c1-16(2)13-18-14-19-17(15-20(18)31-7)10-11-29-23(19)22(21-9-8-12-32-21)27-24(29)25(30)28(6)26(3,4)5/h8-15H,1-7H3
InChIKeyZRKMIBVGOMZTAE-UHFFFAOYSA-N
XLogP6.52
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide (CID 59626637) is N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide is COc1cc2ccn3c(C(=O)N(C)C(C)(C)C)nc(-c4cccs4)c3c2cc1C=C(C)C.
What is the InChIKey of N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide?
The InChIKey is ZRKMIBVGOMZTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-16(2)13-18-14-19-17(15-20(18)31-7)10-11-29-23(19)22(21-9-8-12-32-21)27-24(29)25(30)28(6)26(3,4)5/h8-15H,1-7H3.
What are the key properties of N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide?
N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 59626637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).