2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide

C28H34N4O4 — CID 51034409

About 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 51034409) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 51034409
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2N=C(N)C1
• InChI: InChI=1S/C28H34N4O4/c1-2-11-31(12-3-14-33)28(36)23-15-22-9-8-21(16-25(22)30-26(29)17-23)19-4-6-20(7-5-19)27(35)32-13-10-24(34)18-32/h4-9,15-16,24,33-34H,2-3,10-14,17-18H2,1H3,(H2,29,30)/t24-/m1/s1
• InChIKey: CKDPNEXRHVQVGC-XMMPIXPASA-N
• XLogP: 2.96
• TPSA: 119.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 51034409) is 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is CKDPNEXRHVQVGC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34N4O4/c1-2-11-31(12-3-14-33)28(36)23-15-22-9-8-21(16-25(22)30-26(29)17-23)19-4-6-20(7-5-19)27(35)32-13-10-24(34)18-32/h4-9,15-16,24,33-34H,2-3,10-14,17-18H2,1H3,(H2,29,30)/t24-/m1/s1.

What are the key properties of 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide?

2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 51034409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).