1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione

C37H49N5O4 — CID 70660070

About 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione

1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 70660070) has the molecular formula C37H49N5O4 and a molecular weight of 627.83 g/mol. Its IUPAC name is 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 70660070
• Molecular Formula: C37H49N5O4
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.38
• IUPAC Name: 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione
• SMILES: Cc1ccccc1CN(CCCCCOc1ccc2c(c1)N(C)C(=O)CC(=O)N2C)CCN1CCC(OCc2cccnc2)CC1
• InChI: InChI=1S/C37H49N5O4/c1-29-10-5-6-12-31(29)27-42(22-21-41-19-15-32(16-20-41)46-28-30-11-9-17-38-26-30)18-7-4-8-23-45-33-13-14-34-35(24-33)40(3)37(44)25-36(43)39(34)2/h5-6,9-14,17,24,26,32H,4,7-8,15-16,18-23,25,27-28H2,1-3H3
• InChIKey: UYJUNZFYZCPEFT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 78.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione (CID 70660070) is 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione is Cc1ccccc1CN(CCCCCOc1ccc2c(c1)N(C)C(=O)CC(=O)N2C)CCN1CCC(OCc2cccnc2)CC1.

What is the InChIKey of 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione?

The InChIKey is UYJUNZFYZCPEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4/c1-29-10-5-6-12-31(29)27-42(22-21-41-19-15-32(16-20-41)46-28-30-11-9-17-38-26-30)18-7-4-8-23-45-33-13-14-34-35(24-33)40(3)37(44)25-36(43)39(34)2/h5-6,9-14,17,24,26,32H,4,7-8,15-16,18-23,25,27-28H2,1-3H3.

What are the key properties of 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione?

1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 627.83 g/mol, XLogP of 5.45, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-7-[5-[(2-methylphenyl)methyl-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]amino]pentoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70660070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).