4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C102H89N21O5 — CID 160976742

About 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 160976742) has the molecular formula C102H89N21O5 and a molecular weight of 1688.98 g/mol. Its IUPAC name is 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 160976742
• Molecular Formula: C102H89N21O5
• Molecular Weight: 1688.98 g/mol
• Exact Mass: 1687.74
• IUPAC Name: 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
• InChI: InChI=1S/C34H29N9O.C34H28N6O.C27H25N3O3.C7H7N3/c44-34-37-28-8-4-5-9-30(28)43(34)26-16-18-42(19-17-26)21-22-10-12-24(13-11-22)32-31(23-6-2-1-3-7-23)36-29-20-25(14-15-27(29)35-32)33-38-40-41-39-33;1-35-26-15-16-28-30(21-26)37-32(24-7-3-2-4-8-24)33(36-28)25-13-11-23(12-14-25)22-39-19-17-27(18-20-39)40-31-10-6-5-9-29(31)38-34(40)41;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;1-10-5-2-3-6(8)7(9)4-5/h1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41);2-16,21,27H,17-20,22H2,(H,38,41);1-13,22H,14-18H2,(H,28,33);2-4H,8-9H2
• InChIKey: SYYXSQVFHORJRP-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 324.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.98
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 160976742) is 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1.

What is the InChIKey of 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is SYYXSQVFHORJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9O.C34H28N6O.C27H25N3O3.C7H7N3/c44-34-37-28-8-4-5-9-30(28)43(34)26-16-18-42(19-17-26)21-22-10-12-24(13-11-22)32-31(23-6-2-1-3-7-23)36-29-20-25(14-15-27(29)35-32)33-38-40-41-39-33;1-35-26-15-16-28-30(21-26)37-32(24-7-3-2-4-8-24)33(36-28)25-13-11-23(12-14-25)22-39-19-17-27(18-20-39)40-31-10-6-5-9-29(31)38-34(40)41;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;1-10-5-2-3-6(8)7(9)4-5/h1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41);2-16,21,27H,17-20,22H2,(H,38,41);1-13,22H,14-18H2,(H,28,33);2-4H,8-9H2.

What are the key properties of 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 1688.98 g/mol, XLogP of 18.25, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyanobenzene-1,2-diamine;3-[1-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 160976742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).