oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

C27H32N6O4 — CID 155700623

About oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (PubChem CID 155700623) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

Molecular Properties

• Compound Name: oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
• PubChem CID: 155700623
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
• SMILES: [H]/N=C1\CCCN1/C(=N/[H])C1=CC=CC(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CCOC2)C3)C(C)=C1
• InChI: InChI=1S/C27H32N6O4/c1-17-12-18(25(29)33-9-3-6-24(33)28)4-2-5-22(17)31-26(34)23-13-20-15-32(10-7-19(20)14-30-23)27(35)37-21-8-11-36-16-21/h2,4-5,12-14,21-22,28-29H,3,6-11,15-16H2,1H3,(H,31,34)/b28-24+,29-25+
• InChIKey: SWIVCELQYUGQBL-NLLYGJECSA-N
• XLogP: 2.96
• TPSA: 131.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?

The IUPAC name of oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (CID 155700623) is oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

What is the SMILES notation for oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?

The canonical SMILES for oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is [H]/N=C1\CCCN1/C(=N/[H])C1=CC=CC(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CCOC2)C3)C(C)=C1.

What is the InChIKey of oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?

The InChIKey is SWIVCELQYUGQBL-NLLYGJECSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-17-12-18(25(29)33-9-3-6-24(33)28)4-2-5-22(17)31-26(34)23-13-20-15-32(10-7-19(20)14-30-23)27(35)37-21-8-11-36-16-21/h2,4-5,12-14,21-22,28-29H,3,6-11,15-16H2,1H3,(H,31,34)/b28-24+,29-25+.

What are the key properties of oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?

oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 155700623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).