ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine

C99H98N18O6 — CID 158040250

About ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine

ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine (PubChem CID 158040250) has the molecular formula C99H98N18O6 and a molecular weight of 1635.99 g/mol. Its IUPAC name is ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine.

Molecular Properties

• Compound Name: ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine
• PubChem CID: 158040250
• Molecular Formula: C99H98N18O6
• Molecular Weight: 1635.99 g/mol
• Exact Mass: 1634.79
• IUPAC Name: ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine
• SMILES: C.CCO.Nc1ccncc1N.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccncc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cnccc4nc3-c3ccccc3)cc2)CC1
• InChI: InChI=1S/2C32H28N6O.C27H25N3O3.C5H7N3.C2H6O.CH4/c39-32-36-27-8-4-5-9-29(27)38(32)25-15-18-37(19-16-25)21-22-10-12-24(13-11-22)31-30(23-6-2-1-3-7-23)35-28-20-33-17-14-26(28)34-31;39-32-36-27-8-4-5-9-29(27)38(32)25-15-18-37(19-16-25)21-22-10-12-24(13-11-22)31-30(23-6-2-1-3-7-23)34-26-14-17-33-20-28(26)35-31;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;6-4-1-2-8-3-5(4)7;1-2-3;/h2*1-14,17,20,25H,15-16,18-19,21H2,(H,36,39);1-13,22H,14-18H2,(H,28,33);1-3H,7H2,(H2,6,8);3H,2H2,1H3;1H4
• InChIKey: FIGNMKSRMFCVDF-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 319.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1635.99
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine?

The IUPAC name of ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine (CID 158040250) is ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine.

What is the SMILES notation for ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine?

The canonical SMILES for ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine is C.CCO.Nc1ccncc1N.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccncc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cnccc4nc3-c3ccccc3)cc2)CC1.

What is the InChIKey of ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine?

The InChIKey is FIGNMKSRMFCVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H28N6O.C27H25N3O3.C5H7N3.C2H6O.CH4/c39-32-36-27-8-4-5-9-29(27)38(32)25-15-18-37(19-16-25)21-22-10-12-24(13-11-22)31-30(23-6-2-1-3-7-23)35-28-20-33-17-14-26(28)34-31;39-32-36-27-8-4-5-9-29(27)38(32)25-15-18-37(19-16-25)21-22-10-12-24(13-11-22)31-30(23-6-2-1-3-7-23)34-26-14-17-33-20-28(26)35-31;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;6-4-1-2-8-3-5(4)7;1-2-3;/h2*1-14,17,20,25H,15-16,18-19,21H2,(H,36,39);1-13,22H,14-18H2,(H,28,33);1-3H,7H2,(H2,6,8);3H,2H2,1H3;1H4.

What are the key properties of ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine?

ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine has a molecular weight of 1635.99 g/mol, XLogP of 16.79, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylpyrido[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;pyridine-3,4-diamine is sourced from PubChem (CID 158040250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).