tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H30FN3O3 — CID 164526213

IUPACtert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)Cc2cc(C(=O)Nc3cncc(C(C)(C)F)c3)ccc21
InChIInChI=1S/C24H30FN3O3/c1-15-13-28(22(30)31-23(2,3)4)14-17-9-16(7-8-20(15)17)21(29)27-19-10-18(11-26-12-19)24(5,6)25/h7-12,15H,13-14H2,1-6H3,(H,27,29)
InChIKeyCGTMOJHWLISXLK-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164526213) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164526213
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Nametert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)Cc2cc(C(=O)Nc3cncc(C(C)(C)F)c3)ccc21
InChIInChI=1S/C24H30FN3O3/c1-15-13-28(22(30)31-23(2,3)4)14-17-9-16(7-8-20(15)17)21(29)27-19-10-18(11-26-12-19)24(5,6)25/h7-12,15H,13-14H2,1-6H3,(H,27,29)
InChIKeyCGTMOJHWLISXLK-UHFFFAOYSA-N
XLogP5.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 171744116
N-[5-(2-fluoropropan-2-yl)-3-pyridinyl]-4-methyl-2-(1-methyl-2-oxopiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526243
2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526200
N-[5-(1,1-difluoropropyl)-3-pyridinyl]-4-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 164526138
N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 164526190
(4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526248
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
4-methyl-N-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364487
4-methyl-N-[3-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 145068677
tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 151204968
4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176066
4-methyl-N-(5-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 164526266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164526213) is tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CN(C(=O)OC(C)(C)C)Cc2cc(C(=O)Nc3cncc(C(C)(C)F)c3)ccc21.
What is the InChIKey of tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CGTMOJHWLISXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-15-13-28(22(30)31-23(2,3)4)14-17-9-16(7-8-20(15)17)21(29)27-19-10-18(11-26-12-19)24(5,6)25/h7-12,15H,13-14H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164526213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).