N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide

C30H36N6O — CID 123622589

About N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide

N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide (PubChem CID 123622589) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
• PubChem CID: 123622589
• Molecular Formula: C30H36N6O
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.30
• IUPAC Name: N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
• SMILES: CN(C)Cc1ccc(NC(=O)C2=NCCCc3ccc(-c4cncc(CN5CCCCC5)c4)cc32)cn1
• InChI: InChI=1S/C30H36N6O/c1-35(2)21-27-11-10-26(19-33-27)34-30(37)29-28-16-24(9-8-23(28)7-6-12-32-29)25-15-22(17-31-18-25)20-36-13-4-3-5-14-36/h8-11,15-19H,3-7,12-14,20-21H2,1-2H3,(H,34,37)
• InChIKey: UHYBIXAESUABOG-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The IUPAC name of N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide (CID 123622589) is N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

What is the SMILES notation for N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The canonical SMILES for N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide is CN(C)Cc1ccc(NC(=O)C2=NCCCc3ccc(-c4cncc(CN5CCCCC5)c4)cc32)cn1.

What is the InChIKey of N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The InChIKey is UHYBIXAESUABOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O/c1-35(2)21-27-11-10-26(19-33-27)34-30(37)29-28-16-24(9-8-23(28)7-6-12-32-29)25-15-22(17-31-18-25)20-36-13-4-3-5-14-36/h8-11,15-19H,3-7,12-14,20-21H2,1-2H3,(H,34,37).

What are the key properties of N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide is sourced from PubChem (CID 123622589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).