4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one

C35H43N3O2 — CID 58356680

About 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one

4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one (PubChem CID 58356680) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
• PubChem CID: 58356680
• Molecular Formula: C35H43N3O2
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.34
• IUPAC Name: 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
• SMILES: CCn1c2ccccc2c2cc(CN3CC[C@H](Oc4cccc(C(=O)CCCN5CCCCCC5)c4)C3)ccc21
• InChI: InChI=1S/C35H43N3O2/c1-2-38-33-14-6-5-13-31(33)32-23-27(16-17-34(32)38)25-37-22-18-30(26-37)40-29-12-9-11-28(24-29)35(39)15-10-21-36-19-7-3-4-8-20-36/h5-6,9,11-14,16-17,23-24,30H,2-4,7-8,10,15,18-22,25-26H2,1H3/t30-/m0/s1
• InChIKey: WRVARRBICXFSAO-PMERELPUSA-N
• XLogP: 7.31
• TPSA: 37.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?

The IUPAC name of 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one (CID 58356680) is 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one.

What is the SMILES notation for 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?

The canonical SMILES for 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one is CCn1c2ccccc2c2cc(CN3CC[C@H](Oc4cccc(C(=O)CCCN5CCCCCC5)c4)C3)ccc21.

What is the InChIKey of 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?

The InChIKey is WRVARRBICXFSAO-PMERELPUSA-N. The full InChI is InChI=1S/C35H43N3O2/c1-2-38-33-14-6-5-13-31(33)32-23-27(16-17-34(32)38)25-37-22-18-30(26-37)40-29-12-9-11-28(24-29)35(39)15-10-21-36-19-7-3-4-8-20-36/h5-6,9,11-14,16-17,23-24,30H,2-4,7-8,10,15,18-22,25-26H2,1H3/t30-/m0/s1.

What are the key properties of 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?

4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one has a molecular weight of 537.75 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one is sourced from PubChem (CID 58356680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).