N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide

C34H36N8O5 — CID 69025154

IUPACN-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide
SMILESCN(C)C(=O)CN(C)C(=O)C1CCN(c2ccnc3c2c(C=C2Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIInChI=1S/C34H36N8O5/c1-39(2)29(43)20-41(4)33(45)21-10-14-42(15-11-21)26-9-13-36-32-30(26)22(19-40(32)3)16-28-31(44)25-17-23(7-8-27(25)47-28)37-34(46)38-24-6-5-12-35-18-24/h5-9,12-13,16-19,21H,10-11,14-15,20H2,1-4H3,(H2,37,38,46)
InChIKeyWEPXZFIQRRAJJO-UHFFFAOYSA-N
MW636.71 g/mol
LogP3.99
Rot. Bonds7

About N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide

N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide (PubChem CID 69025154) has the molecular formula C34H36N8O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide
PubChem CID69025154
Molecular FormulaC34H36N8O5
Molecular Weight636.71 g/mol
Exact Mass636.28
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide
SMILESCN(C)C(=O)CN(C)C(=O)C1CCN(c2ccnc3c2c(C=C2Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIInChI=1S/C34H36N8O5/c1-39(2)29(43)20-41(4)33(45)21-10-14-42(15-11-21)26-9-13-36-32-30(26)22(19-40(32)3)16-28-31(44)25-17-23(7-8-27(25)47-28)37-34(46)38-24-6-5-12-35-18-24/h5-9,12-13,16-19,21H,10-11,14-15,20H2,1-4H3,(H2,37,38,46)
InChIKeyWEPXZFIQRRAJJO-UHFFFAOYSA-N
XLogP3.99
TPSA142.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.71
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide (CID 69025154) is N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide is CN(C)C(=O)CN(C)C(=O)C1CCN(c2ccnc3c2c(C=C2Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?
The InChIKey is WEPXZFIQRRAJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O5/c1-39(2)29(43)20-41(4)33(45)21-10-14-42(15-11-21)26-9-13-36-32-30(26)22(19-40(32)3)16-28-31(44)25-17-23(7-8-27(25)47-28)37-34(46)38-24-6-5-12-35-18-24/h5-9,12-13,16-19,21H,10-11,14-15,20H2,1-4H3,(H2,37,38,46).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide has a molecular weight of 636.71 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 69025154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).