tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C43H55N9O5 — CID 177222833

IUPACtert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(C(=O)Nc2ccc(CN(C)C(=O)c3ncc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)cc2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C43H55N9O5/c1-29-35(25-45-52(29)34-17-21-49(22-18-34)41(56)57-42(2,3)4)38(53)46-33-15-11-30(12-16-33)27-48(7)40(55)37-44-26-36-43(19-8-20-43)50(23-24-51(36)37)28-31-9-13-32(14-10-31)39(54)47(5)6/h9-16,25-26,34H,8,17-24,27-28H2,1-7H3,(H,46,53)
InChIKeyYRHNPRHBKQDIQY-UHFFFAOYSA-N
MW777.97 g/mol
LogP6.08
Rot. Bonds9

About tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 177222833) has the molecular formula C43H55N9O5 and a molecular weight of 777.97 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID177222833
Molecular FormulaC43H55N9O5
Molecular Weight777.97 g/mol
Exact Mass777.43
IUPAC Nametert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(C(=O)Nc2ccc(CN(C)C(=O)c3ncc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)cc2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C43H55N9O5/c1-29-35(25-45-52(29)34-17-21-49(22-18-34)41(56)57-42(2,3)4)38(53)46-33-15-11-30(12-16-33)27-48(7)40(55)37-44-26-36-43(19-8-20-43)50(23-24-51(36)37)28-31-9-13-32(14-10-31)39(54)47(5)6/h9-16,25-26,34H,8,17-24,27-28H2,1-7H3,(H,46,53)
InChIKeyYRHNPRHBKQDIQY-UHFFFAOYSA-N
XLogP6.08
TPSA138.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 177222450
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222212
N-[[4-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide
CID 177222421
N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222671
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222169
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazole-4-carbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222193
N-[(1-acetylpiperidin-4-yl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222741
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280945
3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
CID 118961824
tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
CID 25100159
tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111873615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 177222833) is tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1c(C(=O)Nc2ccc(CN(C)C(=O)c3ncc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)cc2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YRHNPRHBKQDIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N9O5/c1-29-35(25-45-52(29)34-17-21-49(22-18-34)41(56)57-42(2,3)4)38(53)46-33-15-11-30(12-16-33)27-48(7)40(55)37-44-26-36-43(19-8-20-43)50(23-24-51(36)37)28-31-9-13-32(14-10-31)39(54)47(5)6/h9-16,25-26,34H,8,17-24,27-28H2,1-7H3,(H,46,53).
What are the key properties of tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 777.97 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177222833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).