(3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol

C27H36N4O4S — CID 130471369

About (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol

(3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol (PubChem CID 130471369) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol
• PubChem CID: 130471369
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol
• SMILES: CCCN(CCC)C(O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC[C@H](O)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C27H36N4O4S/c1-3-11-30(12-4-2)27(33)22-14-21-9-8-20(16-25(21)29-26(28)17-22)19-6-5-7-24(15-19)36(34,35)31-13-10-23(32)18-31/h5-9,14-16,23,27,32-33H,3-4,10-13,17-18H2,1-2H3,(H2,28,29)/t23-,27?/m0/s1
• InChIKey: VKCDBUROUJAFOL-DCCUJTHKSA-N
• XLogP: 3.33
• TPSA: 119.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol?

The IUPAC name of (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol (CID 130471369) is (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol.

What is the SMILES notation for (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol?

The canonical SMILES for (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol is CCCN(CCC)C(O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC[C@H](O)C4)c3)cc2N=C(N)C1.

What is the InChIKey of (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol?

The InChIKey is VKCDBUROUJAFOL-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-3-11-30(12-4-2)27(33)22-14-21-9-8-20(16-25(21)29-26(28)17-22)19-6-5-7-24(15-19)36(34,35)31-13-10-23(32)18-31/h5-9,14-16,23,27,32-33H,3-4,10-13,17-18H2,1-2H3,(H2,28,29)/t23-,27?/m0/s1.

What are the key properties of (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol?

(3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol has a molecular weight of 512.68 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 130471369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).