3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane

C29H33ClN6O4 — CID 178044293

About 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane

3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane (PubChem CID 178044293) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane.

Molecular Properties

• Compound Name: 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane
• PubChem CID: 178044293
• Molecular Formula: C29H33ClN6O4
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.23
• IUPAC Name: 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane
• SMILES: CC.CN1CCCC1COc1cc(Cl)nc(-c2noc3c2CCCC32CCCc3ccc([N+](=O)[O-])c(C#N)c32)n1
• InChI: InChI=1S/C27H27ClN6O4.C2H6/c1-33-12-4-6-17(33)15-37-22-13-21(28)30-26(31-22)24-18-7-3-11-27(25(18)38-32-24)10-2-5-16-8-9-20(34(35)36)19(14-29)23(16)27;1-2/h8-9,13,17H,2-7,10-12,15H2,1H3;1-2H3
• InChIKey: UVJPMOBPNAJJCZ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 131.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane?

The IUPAC name of 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane (CID 178044293) is 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane.

What is the SMILES notation for 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane?

The canonical SMILES for 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane is CC.CN1CCCC1COc1cc(Cl)nc(-c2noc3c2CCCC32CCCc3ccc([N+](=O)[O-])c(C#N)c32)n1.

What is the InChIKey of 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane?

The InChIKey is UVJPMOBPNAJJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4.C2H6/c1-33-12-4-6-17(33)15-37-22-13-21(28)30-26(31-22)24-18-7-3-11-27(25(18)38-32-24)10-2-5-16-8-9-20(34(35)36)19(14-29)23(16)27;1-2/h8-9,13,17H,2-7,10-12,15H2,1H3;1-2H3.

What are the key properties of 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane?

3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane has a molecular weight of 565.07 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane is sourced from PubChem (CID 178044293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).