N-(1,1-dioxothiolan-3-yl)-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

C34H35N7O6S — CID 68983869

IUPACN-(1,1-dioxothiolan-3-yl)-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(=O)C1CCN(c2ccnc3c2c(C=C2Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C34H35N7O6S/c1-39-19-22(16-29-31(42)26-17-23(5-6-28(26)47-29)37-34(44)38-24-4-3-11-35-18-24)30-27(7-12-36-32(30)39)41-13-8-21(9-14-41)33(43)40(2)25-10-15-48(45,46)20-25/h3-7,11-12,16-19,21,25H,8-10,13-15,20H2,1-2H3,(H2,37,38,44)
InChIKeyQLLVNELMJJTAQV-UHFFFAOYSA-N
MW669.76 g/mol
LogP4.09
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-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 68983869) has the molecular formula C34H35N7O6S and a molecular weight of 669.76 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-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 CID68983869
Molecular FormulaC34H35N7O6S
Molecular Weight669.76 g/mol
Exact Mass669.24
IUPAC NameN-(1,1-dioxothiolan-3-yl)-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(=O)C1CCN(c2ccnc3c2c(C=C2Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C34H35N7O6S/c1-39-19-22(16-29-31(42)26-17-23(5-6-28(26)47-29)37-34(44)38-24-4-3-11-35-18-24)30-27(7-12-36-32(30)39)41-13-8-21(9-14-41)33(43)40(2)25-10-15-48(45,46)20-25/h3-7,11-12,16-19,21,25H,8-10,13-15,20H2,1-2H3,(H2,37,38,44)
InChIKeyQLLVNELMJJTAQV-UHFFFAOYSA-N
XLogP4.09
TPSA155.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.76
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(1,1-dioxothiolan-3-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-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 68983869) is N-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-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(=O)C1CCN(c2ccnc3c2c(C=C2Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-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 QLLVNELMJJTAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O6S/c1-39-19-22(16-29-31(42)26-17-23(5-6-28(26)47-29)37-34(44)38-24-4-3-11-35-18-24)30-27(7-12-36-32(30)39)41-13-8-21(9-14-41)33(43)40(2)25-10-15-48(45,46)20-25/h3-7,11-12,16-19,21,25H,8-10,13-15,20H2,1-2H3,(H2,37,38,44).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-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 669.76 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-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 68983869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).