N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium

C40H48N11O4+ — CID 163583588

IUPACN-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium
SMILESCC(C)N1CCC(N(C(=O)c2cn(C)c(=O)c3[nH]cc([N+]#Cc4ccnc(N5CCC(NC(=O)c6cn(C)c(=O)c7[nH]ccc67)CC5)n4)c23)C2CCC2)CC1
InChIInChI=1S/C40H47N11O4/c1-24(2)49-18-12-28(13-19-49)51(27-6-5-7-27)37(53)31-23-48(4)39(55)35-33(31)32(21-44-35)43-20-26-8-14-42-40(46-26)50-16-10-25(11-17-50)45-36(52)30-22-47(3)38(54)34-29(30)9-15-41-34/h8-9,14-15,21-25,27-28H,5-7,10-13,16-19H2,1-4H3,(H2-,41,42,44,45,46,52,54,55)/p+1
InChIKeyAPEXRWBGDSLHKZ-UHFFFAOYSA-O
MW746.90 g/mol
LogP4.12
Rot. Bonds7

About N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium

N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium (PubChem CID 163583588) has the molecular formula C40H48N11O4+ and a molecular weight of 746.90 g/mol. Its IUPAC name is N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium.

Molecular Properties

Compound NameN-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium
PubChem CID163583588
Molecular FormulaC40H48N11O4+
Molecular Weight746.90 g/mol
Exact Mass746.39
IUPAC NameN-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium
SMILESCC(C)N1CCC(N(C(=O)c2cn(C)c(=O)c3[nH]cc([N+]#Cc4ccnc(N5CCC(NC(=O)c6cn(C)c(=O)c7[nH]ccc67)CC5)n4)c23)C2CCC2)CC1
InChIInChI=1S/C40H47N11O4/c1-24(2)49-18-12-28(13-19-49)51(27-6-5-7-27)37(53)31-23-48(4)39(55)35-33(31)32(21-44-35)43-20-26-8-14-42-40(46-26)50-16-10-25(11-17-50)45-36(52)30-22-47(3)38(54)34-29(30)9-15-41-34/h8-9,14-15,21-25,27-28H,5-7,10-13,16-19H2,1-4H3,(H2-,41,42,44,45,46,52,54,55)/p+1
InChIKeyAPEXRWBGDSLHKZ-UHFFFAOYSA-O
XLogP4.12
TPSA161.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.90
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium with MolForge

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Related Compounds

6-methyl-N-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338208
N-[1-(5-cyanopyrimidin-2-yl)piperidin-4-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338389
N,6-dimethyl-7-oxo-N-(1-propan-2-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338530
N-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338296
N-[(4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 145081572
N-[1-(5-cyanopyrimidin-2-yl)piperidin-4-yl]-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338536
N-[1-(4-cyanopyrimidin-2-yl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 171994191
2-butyl-N-[(1-methylpiperidin-4-yl)methyl]-1-oxo-7H-cyclopenta[c]pyridine-4-carboxamide;N-(1-cyclopentylpiperidin-4-yl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1-oxo-7H-cyclopenta[c]pyridine-4-carboxamide;N,6-dimethyl-7-oxo-N-(1-propan-2-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;6-methyl-4-[4-(3-methylpiperidin-1-yl)butanoyl]-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-7-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;6-methyl-7-oxo-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 162240226
tert-butyl 3-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate;molecular hydrogen
CID 145081230
N-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 171993681
2,3-difluoro-N-(1-propan-2-ylpiperidin-4-yl)pyridine-4-carboxamide
CID 105380732
N-(1-cyclopropylethyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 162001427

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium?
The IUPAC name of N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium (CID 163583588) is N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium.
What is the SMILES notation for N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium?
The canonical SMILES for N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium is CC(C)N1CCC(N(C(=O)c2cn(C)c(=O)c3[nH]cc([N+]#Cc4ccnc(N5CCC(NC(=O)c6cn(C)c(=O)c7[nH]ccc67)CC5)n4)c23)C2CCC2)CC1.
What is the InChIKey of N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium?
The InChIKey is APEXRWBGDSLHKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H47N11O4/c1-24(2)49-18-12-28(13-19-49)51(27-6-5-7-27)37(53)31-23-48(4)39(55)35-33(31)32(21-44-35)43-20-26-8-14-42-40(46-26)50-16-10-25(11-17-50)45-36(52)30-22-47(3)38(54)34-29(30)9-15-41-34/h8-9,14-15,21-25,27-28H,5-7,10-13,16-19H2,1-4H3,(H2-,41,42,44,45,46,52,54,55)/p+1.
What are the key properties of N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium?
N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium has a molecular weight of 746.90 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclobutyl-(1-propan-2-ylpiperidin-4-yl)carbamoyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidine-4-carbonitrilium is sourced from PubChem (CID 163583588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).