N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

About N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118930594) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name	N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID	118930594
Molecular Formula	C30H32F3N5O2
Molecular Weight	551.61 g/mol
Exact Mass	551.25
IUPAC Name	N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILES	CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc([C@@H](O)NCc3cnc4ccccn34)c2C1
InChI	InChI=1S/C30H32F3N5O2/c1-29(2,3)36-28(40)37-14-12-23-22(19-7-6-8-20(15-19)30(31,32)33)10-11-24(25(23)18-37)27(39)35-17-21-16-34-26-9-4-5-13-38(21)26/h4-11,13,15-16,27,35,39H,12,14,17-18H2,1-3H3,(H,36,40)/t27-/m1/s1
InChIKey	SWPSQOTZUHZWOC-HHHXNRCGSA-N
XLogP	5.67
TPSA	81.90 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118930594) is N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc([C@@H](O)NCc3cnc4ccccn34)c2C1.

What is the InChIKey of N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is SWPSQOTZUHZWOC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-29(2,3)36-28(40)37-14-12-23-22(19-7-6-8-20(15-19)30(31,32)33)10-11-24(25(23)18-37)27(39)35-17-21-16-34-26-9-4-5-13-38(21)26/h4-11,13,15-16,27,35,39H,12,14,17-18H2,1-3H3,(H,36,40)/t27-/m1/s1.

What are the key properties of N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-[(R)-hydroxy-(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118930594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).