3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one

C35H46N6O3 — CID 70195848

About 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one

3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one (PubChem CID 70195848) has the molecular formula C35H46N6O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one.

Molecular Properties

• Compound Name: 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one
• PubChem CID: 70195848
• Molecular Formula: C35H46N6O3
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.36
• IUPAC Name: 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one
• SMILES: CC1(C)c2cc(N3CCN(C4COC4)CC3)c(CCCN3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(N)ccc21
• InChI: InChI=1S/C35H46N6O3/c1-35(2)29-18-31(41-14-12-40(13-15-41)26-21-44-22-26)23(4-3-7-38-8-10-39(11-9-38)25-19-43-20-25)16-28(29)33(42)32-27-6-5-24(36)17-30(27)37-34(32)35/h5-6,16-18,25-26,37H,3-4,7-15,19-22,36H2,1-2H3
• InChIKey: SHDXQRVNFMQDJP-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one?

The IUPAC name of 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one (CID 70195848) is 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one.

What is the SMILES notation for 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one?

The canonical SMILES for 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(N3CCN(C4COC4)CC3)c(CCCN3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(N)ccc21.

What is the InChIKey of 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one?

The InChIKey is SHDXQRVNFMQDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O3/c1-35(2)29-18-31(41-14-12-40(13-15-41)26-21-44-22-26)23(4-3-7-38-8-10-39(11-9-38)25-19-43-20-25)16-28(29)33(42)32-27-6-5-24(36)17-30(27)37-34(32)35/h5-6,16-18,25-26,37H,3-4,7-15,19-22,36H2,1-2H3.

What are the key properties of 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one?

3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one has a molecular weight of 598.79 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-9-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 70195848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).