1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;bis(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)

C88H108N20O13 — CID 91444224

IUPAC1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;bis(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
InChIInChI=1S/2C32H39N7O5.C24H30N6O3/c2*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/h2*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)
InChIKeyIQZHKHUYGGRLLI-UHFFFAOYSA-N
MW1653.96 g/mol
LogP9.83
Rot. Bonds16

About 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;bis(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;bis(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 91444224) has the molecular formula C88H108N20O13 and a molecular weight of 1653.96 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;bis(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;bis(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 CID91444224
Molecular FormulaC88H108N20O13
Molecular Weight1653.96 g/mol
Exact Mass1652.84
IUPAC Name1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;bis(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
InChIInChI=1S/2C32H39N7O5.C24H30N6O3/c2*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/h2*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)
InChIKeyIQZHKHUYGGRLLI-UHFFFAOYSA-N
XLogP9.83
TPSA394.87 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.96
LogP ≤ 59.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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;bis(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, 32
CID 44473096
Nicotinoyl guanidine, 34
CID 44473098
Nicotinoyl guanidine, 35
CID 44473099
Nicotinoyl guanidine, 30
CID 44473094
Nicotinoyl guanidine, 33
CID 44473097

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;bis(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;bis(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 91444224) is 1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]guanidine;bis(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;bis(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;bis(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.
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;bis(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 IQZHKHUYGGRLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H39N7O5.C24H30N6O3/c2*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/h2*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;bis(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;bis(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 1653.96 g/mol, XLogP of 9.83, 16 rotatable bonds, 6 hydrogen bond donors, and 19 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;bis(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 91444224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).