6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide

C35H44N8O5 — CID 20691073

IUPAC6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N4CCC(N(C)C)C4)nc3)ccc2o1
InChIInChI=1S/C35H44N8O5/c1-23-18-25-19-26(10-12-30(25)48-23)37-35(38-29-8-4-5-16-42(34(29)47)22-31(44)41-14-6-7-15-41)39-32(45)24-9-11-28(36-20-24)33(46)43-17-13-27(21-43)40(2)3/h9-12,18-20,27,29H,4-8,13-17,21-22H2,1-3H3,(H2,37,38,39,45)
InChIKeyWRNICKXSVSQEHM-UHFFFAOYSA-N
MW656.79 g/mol
LogP3.11
Rot. Bonds7

About 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide

6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide (PubChem CID 20691073) has the molecular formula C35H44N8O5 and a molecular weight of 656.79 g/mol. Its IUPAC name is 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
PubChem CID20691073
Molecular FormulaC35H44N8O5
Molecular Weight656.79 g/mol
Exact Mass656.34
IUPAC Name6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N4CCC(N(C)C)C4)nc3)ccc2o1
InChIInChI=1S/C35H44N8O5/c1-23-18-25-19-26(10-12-30(25)48-23)37-35(38-29-8-4-5-16-42(34(29)47)22-31(44)41-14-6-7-15-41)39-32(45)24-9-11-28(36-20-24)33(46)43-17-13-27(21-43)40(2)3/h9-12,18-20,27,29H,4-8,13-17,21-22H2,1-3H3,(H2,37,38,39,45)
InChIKeyWRNICKXSVSQEHM-UHFFFAOYSA-N
XLogP3.11
TPSA143.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.79
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide (CID 20691073) is 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N4CCC(N(C)C)C4)nc3)ccc2o1.
What is the InChIKey of 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide?
The InChIKey is WRNICKXSVSQEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O5/c1-23-18-25-19-26(10-12-30(25)48-23)37-35(38-29-8-4-5-16-42(34(29)47)22-31(44)41-14-6-7-15-41)39-32(45)24-9-11-28(36-20-24)33(46)43-17-13-27(21-43)40(2)3/h9-12,18-20,27,29H,4-8,13-17,21-22H2,1-3H3,(H2,37,38,39,45).
What are the key properties of 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide?
6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide has a molecular weight of 656.79 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide is sourced from PubChem (CID 20691073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).