3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione

C28H34N2O4 — CID 145315090

About 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 145315090) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 145315090
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione
• SMILES: CCCC1CCC(=O)c2c(cccc2Nc2c(N[C@@H](c3ccc(C)o3)C(C)(C)C)c(=O)c2=O)C1
• InChI: InChI=1S/C28H34N2O4/c1-6-8-17-12-13-20(31)22-18(15-17)9-7-10-19(22)29-23-24(26(33)25(23)32)30-27(28(3,4)5)21-14-11-16(2)34-21/h7,9-11,14,17,27,29-30H,6,8,12-13,15H2,1-5H3/t17?,27-/m0/s1
• InChIKey: JODRHTGTTFLOTJ-LYTHVRBOSA-N
• XLogP: 6.06
• TPSA: 88.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione (CID 145315090) is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione is CCCC1CCC(=O)c2c(cccc2Nc2c(N[C@@H](c3ccc(C)o3)C(C)(C)C)c(=O)c2=O)C1.

What is the InChIKey of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione?

The InChIKey is JODRHTGTTFLOTJ-LYTHVRBOSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-6-8-17-12-13-20(31)22-18(15-17)9-7-10-19(22)29-23-24(26(33)25(23)32)30-27(28(3,4)5)21-14-11-16(2)34-21/h7,9-11,14,17,27,29-30H,6,8,12-13,15H2,1-5H3/t17?,27-/m0/s1.

What are the key properties of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione?

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 462.59 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(9-oxo-6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-1-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 145315090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).