methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate

C25H37FN2O4 — CID 164868305

IUPACmethyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCCCCC1(N(C)C(=O)OC(C)(C)C)CC(N2CCc3cc(C(=O)OC)cc(F)c3C2)C1
InChIInChI=1S/C25H37FN2O4/c1-7-8-10-25(27(5)23(30)32-24(2,3)4)14-19(15-25)28-11-9-17-12-18(22(29)31-6)13-21(26)20(17)16-28/h12-13,19H,7-11,14-16H2,1-6H3
InChIKeyROMOTHPSEQRXTL-UHFFFAOYSA-N
MW448.58 g/mol
LogP4.93
Rot. Bonds6

About methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 164868305) has the molecular formula C25H37FN2O4 and a molecular weight of 448.58 g/mol. Its IUPAC name is methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID164868305
Molecular FormulaC25H37FN2O4
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Namemethyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCCCCC1(N(C)C(=O)OC(C)(C)C)CC(N2CCc3cc(C(=O)OC)cc(F)c3C2)C1
InChIInChI=1S/C25H37FN2O4/c1-7-8-10-25(27(5)23(30)32-24(2,3)4)14-19(15-25)28-11-9-17-12-18(22(29)31-6)13-21(26)20(17)16-28/h12-13,19H,7-11,14-16H2,1-6H3
InChIKeyROMOTHPSEQRXTL-UHFFFAOYSA-N
XLogP4.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 164868305) is methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate is CCCCC1(N(C)C(=O)OC(C)(C)C)CC(N2CCc3cc(C(=O)OC)cc(F)c3C2)C1.
What is the InChIKey of methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is ROMOTHPSEQRXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O4/c1-7-8-10-25(27(5)23(30)32-24(2,3)4)14-19(15-25)28-11-9-17-12-18(22(29)31-6)13-21(26)20(17)16-28/h12-13,19H,7-11,14-16H2,1-6H3.
What are the key properties of methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 448.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-butyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 164868305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).