(Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine

C42H48N6 — CID 134421539

About (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine

(Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine (PubChem CID 134421539) has the molecular formula C42H48N6 and a molecular weight of 636.89 g/mol. Its IUPAC name is (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine.

Molecular Properties

• Compound Name: (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine
• PubChem CID: 134421539
• Molecular Formula: C42H48N6
• Molecular Weight: 636.89 g/mol
• Exact Mass: 636.39
• IUPAC Name: (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine
• SMILES: C=N/C=C(\NC[C@@H]1CCCN1C(=C)CC(C)C)c1ccc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C)[nH]c5c4)ccc3c2)cc1
• InChI: InChI=1S/C42H48N6/c1-28(2)22-29(3)48-21-6-8-37(48)26-44-40(27-43-4)31-12-10-30(11-13-31)32-14-15-34-24-35(17-16-33(34)23-32)36-18-19-38-39(25-36)46-42(45-38)41-9-7-20-47(41)5/h10-19,23-25,27-28,37,41,44H,3-4,6-9,20-22,26H2,1-2,5H3,(H,45,46)/b40-27-/t37-,41?/m0/s1
• InChIKey: ROQCQZJIYAPTDJ-GFVTULPTSA-N
• XLogP: 9.43
• TPSA: 59.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.89
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine?

The IUPAC name of (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine (CID 134421539) is (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine.

What is the SMILES notation for (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine?

The canonical SMILES for (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine is C=N/C=C(\NC[C@@H]1CCCN1C(=C)CC(C)C)c1ccc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C)[nH]c5c4)ccc3c2)cc1.

What is the InChIKey of (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine?

The InChIKey is ROQCQZJIYAPTDJ-GFVTULPTSA-N. The full InChI is InChI=1S/C42H48N6/c1-28(2)22-29(3)48-21-6-8-37(48)26-44-40(27-43-4)31-12-10-30(11-13-31)32-14-15-34-24-35(17-16-33(34)23-32)36-18-19-38-39(25-36)46-42(45-38)41-9-7-20-47(41)5/h10-19,23-25,27-28,37,41,44H,3-4,6-9,20-22,26H2,1-2,5H3,(H,45,46)/b40-27-/t37-,41?/m0/s1.

What are the key properties of (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine?

(Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine has a molecular weight of 636.89 g/mol, XLogP of 9.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine is sourced from PubChem (CID 134421539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).