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

C38H46N8O3 — CID 177222212

IUPAC2-[[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
SMILESCc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)cc2)cnn1C1CCNCC1
InChIInChI=1S/C38H46N8O3/c1-26-32(24-41-46(26)31-15-19-39-20-16-31)35(47)42-30-11-7-27(8-12-30)23-40-36(48)33-13-14-34-38(17-4-18-38)44(21-22-45(33)34)25-28-5-9-29(10-6-28)37(49)43(2)3/h5-14,24,31,39H,4,15-23,25H2,1-3H3,(H,40,48)(H,42,47)
InChIKeyLROWITVJNNPJJD-UHFFFAOYSA-N
MW662.84 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 177222212) has the molecular formula C38H46N8O3 and a molecular weight of 662.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID177222212
Molecular FormulaC38H46N8O3
Molecular Weight662.84 g/mol
Exact Mass662.37
IUPAC Name2-[[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
SMILESCc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)cc2)cnn1C1CCNCC1
InChIInChI=1S/C38H46N8O3/c1-26-32(24-41-46(26)31-15-19-39-20-16-31)35(47)42-30-11-7-27(8-12-30)23-40-36(48)33-13-14-34-38(17-4-18-38)44(21-22-45(33)34)25-28-5-9-29(10-6-28)37(49)43(2)3/h5-14,24,31,39H,4,15-23,25H2,1-3H3,(H,40,48)(H,42,47)
InChIKeyLROWITVJNNPJJD-UHFFFAOYSA-N
XLogP4.70
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.84
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)cc2)cnn1C1CCNCC1.
What is the InChIKey of 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?
The InChIKey is LROWITVJNNPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O3/c1-26-32(24-41-46(26)31-15-19-39-20-16-31)35(47)42-30-11-7-27(8-12-30)23-40-36(48)33-13-14-34-38(17-4-18-38)44(21-22-45(33)34)25-28-5-9-29(10-6-28)37(49)43(2)3/h5-14,24,31,39H,4,15-23,25H2,1-3H3,(H,40,48)(H,42,47).
What are the key properties of 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?
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 has a molecular weight of 662.84 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177222212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).