ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate

C31H36N6O4 — CID 177300965

IUPACethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccn(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)c(=O)c1
InChIInChI=1S/C31H36N6O4/c1-5-41-31(40)33-24-13-17-37(28(38)18-24)27-10-14-32-29-26(27)19-25(35(29)4)20-36-15-11-22(12-16-36)21-6-8-23(9-7-21)30(39)34(2)3/h6-10,13-14,17-19,22H,5,11-12,15-16,20H2,1-4H3,(H,33,40)
InChIKeyUQOCLOONLSXUKM-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.37
Rot. Bonds7

About ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate

ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate (PubChem CID 177300965) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate
PubChem CID177300965
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Nameethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccn(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)c(=O)c1
InChIInChI=1S/C31H36N6O4/c1-5-41-31(40)33-24-13-17-37(28(38)18-24)27-10-14-32-29-26(27)19-25(35(29)4)20-36-15-11-22(12-16-36)21-6-8-23(9-7-21)30(39)34(2)3/h6-10,13-14,17-19,22H,5,11-12,15-16,20H2,1-4H3,(H,33,40)
InChIKeyUQOCLOONLSXUKM-UHFFFAOYSA-N
XLogP4.37
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N,3-trimethyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
CID 177301255
N,N-dimethyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177300731
4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
CID 177353261
N,N-dimethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
CID 177354049
4-[1-[[4-(5-amino-3-methylpyrazin-2-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353901
4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353861
4-[1-[(4-bromo-1,5-dimethylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177300904
4-[1-[[(7R)-4-[4-(tert-butylamino)-2-oxo-1-pyridinyl]-7-methyl-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353450
4-[1-[[4-(5-amino-6-methoxy-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354000
4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353496
4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353891
4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354076

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate?
The IUPAC name of ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate (CID 177300965) is ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate is CCOC(=O)Nc1ccn(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)c(=O)c1.
What is the InChIKey of ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate?
The InChIKey is UQOCLOONLSXUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-5-41-31(40)33-24-13-17-37(28(38)18-24)27-10-14-32-29-26(27)19-25(35(29)4)20-36-15-11-22(12-16-36)21-6-8-23(9-7-21)30(39)34(2)3/h6-10,13-14,17-19,22H,5,11-12,15-16,20H2,1-4H3,(H,33,40).
What are the key properties of ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate?
ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate has a molecular weight of 556.67 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-[[4-[4-(dimethylcarbamoyl)phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-oxo-4-pyridinyl]carbamate is sourced from PubChem (CID 177300965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).