tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C37H49N7O5 — CID 170286167

IUPACtert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCOc1cc(C)ccc1CN1C(=O)CCN(c2cnn3ccc(CN4CCN(C5CC6(C5)CN(C(=O)OC(C)(C)C)C6)[C@@H](C)C4)cc23)C1=O
InChIInChI=1S/C37H49N7O5/c1-25-7-8-28(32(15-25)48-6)22-43-33(45)10-11-42(34(43)46)31-19-38-44-12-9-27(16-30(31)44)21-39-13-14-41(26(2)20-39)29-17-37(18-29)23-40(24-37)35(47)49-36(3,4)5/h7-9,12,15-16,19,26,29H,10-11,13-14,17-18,20-24H2,1-6H3/t26-/m0/s1
InChIKeyIOVSGWZRWRUFRH-SANMLTNESA-N
MW671.84 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170286167) has the molecular formula C37H49N7O5 and a molecular weight of 671.84 g/mol. Its IUPAC name is tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170286167
Molecular FormulaC37H49N7O5
Molecular Weight671.84 g/mol
Exact Mass671.38
IUPAC Nametert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCOc1cc(C)ccc1CN1C(=O)CCN(c2cnn3ccc(CN4CCN(C5CC6(C5)CN(C(=O)OC(C)(C)C)C6)[C@@H](C)C4)cc23)C1=O
InChIInChI=1S/C37H49N7O5/c1-25-7-8-28(32(15-25)48-6)22-43-33(45)10-11-42(34(43)46)31-19-38-44-12-9-27(16-30(31)44)21-39-13-14-41(26(2)20-39)29-17-37(18-29)23-40(24-37)35(47)49-36(3,4)5/h7-9,12,15-16,19,26,29H,10-11,13-14,17-18,20-24H2,1-6H3/t26-/m0/s1
InChIKeyIOVSGWZRWRUFRH-SANMLTNESA-N
XLogP4.92
TPSA103.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.84
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

1-[5-[[(3S)-4-cyclobutyl-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-3-[(2-methoxy-4-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170286165
3-[(2,4-dimethoxyphenyl)methyl]-1-[5-[[(3S)-3-methyl-4-(2-methyl-2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 165128608
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
3-[(2,4-dimethoxyphenyl)methyl]-1-[5-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 165128499
1-[5-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 165128572
tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 178141612
tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 178141141
1-[5-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 165128528
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
tert-butyl 4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177364739
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxylate
CID 170567046
tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
CID 170737547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170286167) is tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is COc1cc(C)ccc1CN1C(=O)CCN(c2cnn3ccc(CN4CCN(C5CC6(C5)CN(C(=O)OC(C)(C)C)C6)[C@@H](C)C4)cc23)C1=O.
What is the InChIKey of tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IOVSGWZRWRUFRH-SANMLTNESA-N. The full InChI is InChI=1S/C37H49N7O5/c1-25-7-8-28(32(15-25)48-6)22-43-33(45)10-11-42(34(43)46)31-19-38-44-12-9-27(16-30(31)44)21-39-13-14-41(26(2)20-39)29-17-37(18-29)23-40(24-37)35(47)49-36(3,4)5/h7-9,12,15-16,19,26,29H,10-11,13-14,17-18,20-24H2,1-6H3/t26-/m0/s1.
What are the key properties of tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 671.84 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2S)-4-[[3-[3-[(2-methoxy-4-methylphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-2-methylpiperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170286167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).