N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine

C84H108N20 — CID 163525001

About N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine

N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 163525001) has the molecular formula C84H108N20 and a molecular weight of 1434.15 g/mol. Its IUPAC name is N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine
• PubChem CID: 163525001
• Molecular Formula: C84H108N20
• Molecular Weight: 1434.15 g/mol
• Exact Mass: 1433.13
• IUPAC Name: N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine
• SMILES: [2H]c1c([2H])c([2H])c2[nH]c(CN(CCCCN)[C@H]3CC([2H])([2H])C([2H])([2H])c4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN(CCCCN)[C@H]3CCC([2H])([2H])c4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN([C@H]3CCCc4cccnc43)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN([C@H]3CCCc4cccnc43)C([2H])([2H])C([2H])([2H])C([2H])([2H])CN)nc2c1[2H]
• InChI: InChI=1S/4C21H27N5/c4*22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h4*1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t4*19-/m0000/s1/i1D,2D,3D2,4D2,9D,10D,12D2,14D2;1D,2D,3D2,4D2,9D,10D,14D2;1D,2D,5D2,7D2,9D,10D;1D,2D,7D2,9D,10D
• InChIKey: DNZLMBFHGYWBFT-QOBUTWFASA-N
• XLogP: 14.31
• TPSA: 283.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1434.15
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine?

The IUPAC name of N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine (CID 163525001) is N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine.

What is the SMILES notation for N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine?

The canonical SMILES for N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine is [2H]c1c([2H])c([2H])c2[nH]c(CN(CCCCN)[C@H]3CC([2H])([2H])C([2H])([2H])c4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN(CCCCN)[C@H]3CCC([2H])([2H])c4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN([C@H]3CCCc4cccnc43)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN([C@H]3CCCc4cccnc43)C([2H])([2H])C([2H])([2H])C([2H])([2H])CN)nc2c1[2H].

What is the InChIKey of N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine?

The InChIKey is DNZLMBFHGYWBFT-QOBUTWFASA-N. The full InChI is InChI=1S/4C21H27N5/c4*22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h4*1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t4*19-/m0000/s1/i1D,2D,3D2,4D2,9D,10D,12D2,14D2;1D,2D,3D2,4D2,9D,10D,14D2;1D,2D,5D2,7D2,9D,10D;1D,2D,7D2,9D,10D.

What are the key properties of N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine?

N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 1434.15 g/mol, XLogP of 14.31, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(8S)-5,5-dideuterio-7,8-dihydro-6H-quinolin-8-yl]-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]butane-1,4-diamine;1,1,2,2,3,3-hexadeuterio-N-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;1,1,2,2,3,3,4,4-octadeuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,5,6,6-tetradeuterio-7,8-dihydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 163525001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).