bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid

C60H65F3N12O8 — CID 158392076

IUPACbis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[C-]#[N+]c1c(Cn2c(=O)n(C)c3nccc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c32)ccc2ccccc12.[C-]#[N+]c1c(Cn2c(=O)n(C)c3nccc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c32)ccc2ccccc12
InChIInChI=1S/2C29H32N6O3.C2HF3O2/c2*1-29(2,3)38-27(36)32-21-10-8-16-34(18-21)23-14-15-31-26-25(23)35(28(37)33(26)5)17-20-13-12-19-9-6-7-11-22(19)24(20)30-4;3-2(4,5)1(6)7/h2*6-7,9,11-15,21H,8,10,16-18H2,1-3,5H3,(H,32,36);(H,6,7)/t2*21-;/m11./s1
InChIKeyHOYHFPDIQPEVHF-ITEXDBGESA-N
MW1139.25 g/mol
LogP10.59
Rot. Bonds8

About bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid

bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid (PubChem CID 158392076) has the molecular formula C60H65F3N12O8 and a molecular weight of 1139.25 g/mol. Its IUPAC name is bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid
PubChem CID158392076
Molecular FormulaC60H65F3N12O8
Molecular Weight1139.25 g/mol
Exact Mass1138.50
IUPAC Namebis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[C-]#[N+]c1c(Cn2c(=O)n(C)c3nccc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c32)ccc2ccccc12.[C-]#[N+]c1c(Cn2c(=O)n(C)c3nccc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c32)ccc2ccccc12
InChIInChI=1S/2C29H32N6O3.C2HF3O2/c2*1-29(2,3)38-27(36)32-21-10-8-16-34(18-21)23-14-15-31-26-25(23)35(28(37)33(26)5)17-20-13-12-19-9-6-7-11-22(19)24(20)30-4;3-2(4,5)1(6)7/h2*6-7,9,11-15,21H,8,10,16-18H2,1-3,5H3,(H,32,36);(H,6,7)/t2*21-;/m11./s1
InChIKeyHOYHFPDIQPEVHF-ITEXDBGESA-N
XLogP10.59
TPSA208.80 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.25
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid?
The IUPAC name of bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid (CID 158392076) is bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid?
The canonical SMILES for bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[C-]#[N+]c1c(Cn2c(=O)n(C)c3nccc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c32)ccc2ccccc12.[C-]#[N+]c1c(Cn2c(=O)n(C)c3nccc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c32)ccc2ccccc12.
What is the InChIKey of bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid?
The InChIKey is HOYHFPDIQPEVHF-ITEXDBGESA-N. The full InChI is InChI=1S/2C29H32N6O3.C2HF3O2/c2*1-29(2,3)38-27(36)32-21-10-8-16-34(18-21)23-14-15-31-26-25(23)35(28(37)33(26)5)17-20-13-12-19-9-6-7-11-22(19)24(20)30-4;3-2(4,5)1(6)7/h2*6-7,9,11-15,21H,8,10,16-18H2,1-3,5H3,(H,32,36);(H,6,7)/t2*21-;/m11./s1.
What are the key properties of bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid?
bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid has a molecular weight of 1139.25 g/mol, XLogP of 10.59, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-[(3R)-1-[1-[(1-isocyanonaphthalen-2-yl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158392076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).