9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine

C28H45BrN4O2 — CID 159596737

IUPAC9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.COc1cc2c(cc1Br)-c1c(C(C)(C)C)nc(C(=O)N(C)C(C)(C)C)n1CC2
InChIInChI=1S/C22H30BrN3O2.C6H15N/c1-21(2,3)18-17-14-12-15(23)16(28-8)11-13(14)9-10-26(17)19(24-18)20(27)25(7)22(4,5)6;1-5(2)7-6(3)4/h11-12H,9-10H2,1-8H3;5-7H,1-4H3
InChIKeyMKYGBZUQHPWMMY-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.44
Rot. Bonds4

About 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine

9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine (PubChem CID 159596737) has the molecular formula C28H45BrN4O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine
PubChem CID159596737
Molecular FormulaC28H45BrN4O2
Molecular Weight549.60 g/mol
Exact Mass548.27
IUPAC Name9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.COc1cc2c(cc1Br)-c1c(C(C)(C)C)nc(C(=O)N(C)C(C)(C)C)n1CC2
InChIInChI=1S/C22H30BrN3O2.C6H15N/c1-21(2,3)18-17-14-12-15(23)16(28-8)11-13(14)9-10-26(17)19(24-18)20(27)25(7)22(4,5)6;1-5(2)7-6(3)4/h11-12H,9-10H2,1-8H3;5-7H,1-4H3
InChIKeyMKYGBZUQHPWMMY-UHFFFAOYSA-N
XLogP6.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine?
The IUPAC name of 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine (CID 159596737) is 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.COc1cc2c(cc1Br)-c1c(C(C)(C)C)nc(C(=O)N(C)C(C)(C)C)n1CC2.
What is the InChIKey of 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine?
The InChIKey is MKYGBZUQHPWMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O2.C6H15N/c1-21(2,3)18-17-14-12-15(23)16(28-8)11-13(14)9-10-26(17)19(24-18)20(27)25(7)22(4,5)6;1-5(2)7-6(3)4/h11-12H,9-10H2,1-8H3;5-7H,1-4H3.
What are the key properties of 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine?
9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine has a molecular weight of 549.60 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 159596737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).