1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)

C120H147N27O18 — CID 90968824

IUPAC1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC#N)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1
InChIInChI=1S/3C32H39N7O5.C24H30N6O3/c3*1-20-8-7-15-39(20)28(40)19-38-14-6-5-9-26(31(38)43)35-32(34-24-11-13-27-23(17-24)16-21(2)44-27)36-29(41)22-10-12-25(33-18-22)30(42)37(3)4;1-16-6-5-11-30(16)22(31)14-29-10-4-3-7-20(23(29)32)28-24(26-15-25)27-19-8-9-21-18(13-19)12-17(2)33-21/h3*10-13,16-18,20,26H,5-9,14-15,19H2,1-4H3,(H2,34,35,36,41);8-9,12-13,16,20H,3-7,10-11,14H2,1-2H3,(H2,26,27,28)
InChIKeyVUWQSVKBXJLUBS-UHFFFAOYSA-N
MW2255.67 g/mol
LogP13.26
Rot. Bonds22

About 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)

1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide) (PubChem CID 90968824) has the molecular formula C120H147N27O18 and a molecular weight of 2255.67 g/mol. Its IUPAC name is 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide).

Molecular Properties

Compound Name1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)
PubChem CID90968824
Molecular FormulaC120H147N27O18
Molecular Weight2255.67 g/mol
Exact Mass2254.14
IUPAC Name1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC#N)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1
InChIInChI=1S/3C32H39N7O5.C24H30N6O3/c3*1-20-8-7-15-39(20)28(40)19-38-14-6-5-9-26(31(38)43)35-32(34-24-11-13-27-23(17-24)16-21(2)44-27)36-29(41)22-10-12-25(33-18-22)30(42)37(3)4;1-16-6-5-11-30(16)22(31)14-29-10-4-3-7-20(23(29)32)28-24(26-15-25)27-19-8-9-21-18(13-19)12-17(2)33-21/h3*10-13,16-18,20,26H,5-9,14-15,19H2,1-4H3,(H2,34,35,36,41);8-9,12-13,16,20H,3-7,10-11,14H2,1-2H3,(H2,26,27,28)
InChIKeyVUWQSVKBXJLUBS-UHFFFAOYSA-N
XLogP13.26
TPSA535.32 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.67
LogP ≤ 513.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide) with MolForge

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Related Compounds

Bms-344577
CID 44473100
Picolinoyl guanidine, 21
CID 44473085
N-{n'-(2-Methyl-1-Benzofuran-5-Yl)-N-[(3s)-2-Oxo-1-(2-Oxo-2-Pyrrolidin-1-Ylethyl)azepan-3-Yl]carbamimidoyl}pyridine-3-Carboxamide
CID 44473086
Isonicotinoyl guanidine, 23
CID 44473087
Heteroaroylguanidine, 24
CID 44473088
Nicotinoyl guanidine, 29
CID 44473093
Nicotinoyl guanidine, 31
CID 44473095
Nicotinoyl guanidine, 34
CID 44473098
Nicotinoyl guanidine, 35
CID 44473099
Nicotinoyl guanidine, 30
CID 44473094
Nicotinoyl guanidine, 33
CID 44473097
N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide
CID 136246390

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)?
The IUPAC name of 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide) (CID 90968824) is 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide).
What is the SMILES notation for 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)?
The canonical SMILES for 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide) is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC#N)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.
What is the InChIKey of 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)?
The InChIKey is VUWQSVKBXJLUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H39N7O5.C24H30N6O3/c3*1-20-8-7-15-39(20)28(40)19-38-14-6-5-9-26(31(38)43)35-32(34-24-11-13-27-23(17-24)16-21(2)44-27)36-29(41)22-10-12-25(33-18-22)30(42)37(3)4;1-16-6-5-11-30(16)22(31)14-29-10-4-3-7-20(23(29)32)28-24(26-15-25)27-19-8-9-21-18(13-19)12-17(2)33-21/h3*10-13,16-18,20,26H,5-9,14-15,19H2,1-4H3,(H2,34,35,36,41);8-9,12-13,16,20H,3-7,10-11,14H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide)?
1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide) has a molecular weight of 2255.67 g/mol, XLogP of 13.26, 22 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;tris(2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide) is sourced from PubChem (CID 90968824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).