1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one

C33H50N4O3Si — CID 172849201

IUPAC1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
SMILESCC(C)(C)C1CCC(C(=O)CN2CCCCC2n2c(COCC[Si](C)(C)C)cc(=O)c3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C33H50N4O3Si/c1-33(2,3)24-12-10-23(11-13-24)29(39)21-36-16-8-7-9-30(36)37-25(22-40-17-18-41(4,5)6)19-28(38)27-20-35-32-26(31(27)37)14-15-34-32/h14-15,19-20,23-24,30H,7-13,16-18,21-22H2,1-6H3,(H,34,35)
InChIKeyXVKWDSMOOHKFEV-UHFFFAOYSA-N
MW578.87 g/mol
LogP7.14
Rot. Bonds9

About 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one

1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one (PubChem CID 172849201) has the molecular formula C33H50N4O3Si and a molecular weight of 578.87 g/mol. Its IUPAC name is 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one.

Molecular Properties

Compound Name1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
PubChem CID172849201
Molecular FormulaC33H50N4O3Si
Molecular Weight578.87 g/mol
Exact Mass578.37
IUPAC Name1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
SMILESCC(C)(C)C1CCC(C(=O)CN2CCCCC2n2c(COCC[Si](C)(C)C)cc(=O)c3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C33H50N4O3Si/c1-33(2,3)24-12-10-23(11-13-24)29(39)21-36-16-8-7-9-30(36)37-25(22-40-17-18-41(4,5)6)19-28(38)27-20-35-32-26(31(27)37)14-15-34-32/h14-15,19-20,23-24,30H,7-13,16-18,21-22H2,1-6H3,(H,34,35)
InChIKeyXVKWDSMOOHKFEV-UHFFFAOYSA-N
XLogP7.14
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.87
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 172801143
13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
CID 172721372
N-[4-amino-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-7-yl]-2-(2-cyclopentylpiperidin-1-yl)-2-oxoacetamide
CID 169113952
2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide
CID 78042408
3-(2-methoxycyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 59292049
(2S)-N-benzyl-1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67620978
N-[8-oxo-7-(2-trimethylsilylethoxymethyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 178122976
N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline
CID 156786332
1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea
CID 78042414
3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 156786336
5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278550
1-(4-methoxycyclohexyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 71264306

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The IUPAC name of 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one (CID 172849201) is 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one.
What is the SMILES notation for 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The canonical SMILES for 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one is CC(C)(C)C1CCC(C(=O)CN2CCCCC2n2c(COCC[Si](C)(C)C)cc(=O)c3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The InChIKey is XVKWDSMOOHKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O3Si/c1-33(2,3)24-12-10-23(11-13-24)29(39)21-36-16-8-7-9-30(36)37-25(22-40-17-18-41(4,5)6)19-28(38)27-20-35-32-26(31(27)37)14-15-34-32/h14-15,19-20,23-24,30H,7-13,16-18,21-22H2,1-6H3,(H,34,35).
What are the key properties of 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one?
1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one has a molecular weight of 578.87 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]piperidin-2-yl]-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one is sourced from PubChem (CID 172849201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).