tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate

C27H30ClFN6O3 — CID 58874218

IUPACtert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)c2cnccc21
InChIInChI=1S/C27H30ClFN6O3/c1-27(2,3)38-26(37)31-18-6-5-11-34(15-18)25-32-22-19-13-30-10-9-21(19)33(4)24(36)23(22)35(25)14-16-12-17(29)7-8-20(16)28/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,31,37)/t18-/m1/s1
InChIKeySZRODTKIVYXHML-GOSISDBHSA-N
MW541.03 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate (PubChem CID 58874218) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate
PubChem CID58874218
Molecular FormulaC27H30ClFN6O3
Molecular Weight541.03 g/mol
Exact Mass540.21
IUPAC Nametert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)c2cnccc21
InChIInChI=1S/C27H30ClFN6O3/c1-27(2,3)38-26(37)31-18-6-5-11-34(15-18)25-32-22-19-13-30-10-9-21(19)33(4)24(36)23(22)35(25)14-16-12-17(29)7-8-20(16)28/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,31,37)/t18-/m1/s1
InChIKeySZRODTKIVYXHML-GOSISDBHSA-N
XLogP4.62
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
CID 91148907
tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate
CID 58874248
tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 142901087
3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate
CID 157053188
tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874240
tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874391
ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 143250949
tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate
CID 58328539
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 58874291
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-fluoro-5-methylimidazo[4,5-c]quinolin-4-one;hydrochloride
CID 71458240
tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 159783732
ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate
CID 58874354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate (CID 58874218) is tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate is Cn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)c2cnccc21.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is SZRODTKIVYXHML-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-27(2,3)38-26(37)31-18-6-5-11-34(15-18)25-32-22-19-13-30-10-9-21(19)33(4)24(36)23(22)35(25)14-16-12-17(29)7-8-20(16)28/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,31,37)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 541.03 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58874218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).