tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

C29H34F6N4O6 — CID 162309433

IUPACtert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1Cc2ncnc(C3=CCCN(C(=O)OC(C)(C)C)C3)c2CN1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4O2.2C2HF3O2/c1-18-13-22-21(16-29(18)14-19-9-6-5-7-10-19)23(27-17-26-22)20-11-8-12-28(15-20)24(30)31-25(2,3)4;2*3-2(4,5)1(6)7/h5-7,9-11,17-18H,8,12-16H2,1-4H3;2*(H,6,7)/t18-;;/m1../s1
InChIKeyYYYKRCBGUBFWFX-JPKZNVRTSA-N
MW648.60 g/mol
LogP5.71
Rot. Bonds3

About tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162309433) has the molecular formula C29H34F6N4O6 and a molecular weight of 648.60 g/mol. Its IUPAC name is tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID162309433
Molecular FormulaC29H34F6N4O6
Molecular Weight648.60 g/mol
Exact Mass648.24
IUPAC Nametert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1Cc2ncnc(C3=CCCN(C(=O)OC(C)(C)C)C3)c2CN1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4O2.2C2HF3O2/c1-18-13-22-21(16-29(18)14-19-9-6-5-7-10-19)23(27-17-26-22)20-11-8-12-28(15-20)24(30)31-25(2,3)4;2*3-2(4,5)1(6)7/h5-7,9-11,17-18H,8,12-16H2,1-4H3;2*(H,6,7)/t18-;;/m1../s1
InChIKeyYYYKRCBGUBFWFX-JPKZNVRTSA-N
XLogP5.71
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

(7R)-6-benzyl-7-methyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 137366439
6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 137366466
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
tert-butyl 3-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
CID 172585205
tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163764815
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598883
tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171543664
tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91462677
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 162309433) is tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1Cc2ncnc(C3=CCCN(C(=O)OC(C)(C)C)C3)c2CN1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YYYKRCBGUBFWFX-JPKZNVRTSA-N. The full InChI is InChI=1S/C25H32N4O2.2C2HF3O2/c1-18-13-22-21(16-29(18)14-19-9-6-5-7-10-19)23(27-17-26-22)20-11-8-12-28(15-20)24(30)31-25(2,3)4;2*3-2(4,5)1(6)7/h5-7,9-11,17-18H,8,12-16H2,1-4H3;2*(H,6,7)/t18-;;/m1../s1.
What are the key properties of tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 648.60 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162309433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).