6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one

C24H28N6O2 — CID 66887642

About 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one

6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one (PubChem CID 66887642) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
• PubChem CID: 66887642
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
• SMILES: O=c1[nH]ccc2cc(N3C[C@@H]4CNC[C@H]4C3)nc(Nc3ccc(N4CCOCC4)cc3)c12
• InChI: InChI=1S/C24H28N6O2/c31-24-22-16(5-6-26-24)11-21(30-14-17-12-25-13-18(17)15-30)28-23(22)27-19-1-3-20(4-2-19)29-7-9-32-10-8-29/h1-6,11,17-18,25H,7-10,12-15H2,(H,26,31)(H,27,28)/t17-,18-/m0/s1
• InChIKey: NAYLHJWPUPGNBO-ROUUACIJSA-N
• XLogP: 2.16
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?

The IUPAC name of 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one (CID 66887642) is 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one.

What is the SMILES notation for 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?

The canonical SMILES for 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one is O=c1[nH]ccc2cc(N3C[C@@H]4CNC[C@H]4C3)nc(Nc3ccc(N4CCOCC4)cc3)c12.

What is the InChIKey of 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?

The InChIKey is NAYLHJWPUPGNBO-ROUUACIJSA-N. The full InChI is InChI=1S/C24H28N6O2/c31-24-22-16(5-6-26-24)11-21(30-14-17-12-25-13-18(17)15-30)28-23(22)27-19-1-3-20(4-2-19)29-7-9-32-10-8-29/h1-6,11,17-18,25H,7-10,12-15H2,(H,26,31)(H,27,28)/t17-,18-/m0/s1.

What are the key properties of 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?

6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one has a molecular weight of 432.53 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66887642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).