(Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide

C30H44N6O4 — CID 178140030

About (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide

(Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide (PubChem CID 178140030) has the molecular formula C30H44N6O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide
• PubChem CID: 178140030
• Molecular Formula: C30H44N6O4
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.34
• IUPAC Name: (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide
• SMILES: CC1C=CC(/N=C/C(=C\N)CN2CCCC2)=CN1C.CNC(=O)C(CCC=O)N1Cc2cc(OC)ccc2CO1
• InChI: InChI=1S/C15H24N4.C15H20N2O4/c1-13-5-6-15(12-18(13)2)17-10-14(9-16)11-19-7-3-4-8-19;1-16-15(19)14(4-3-7-18)17-9-12-8-13(20-2)6-5-11(12)10-21-17/h5-6,9-10,12-13H,3-4,7-8,11,16H2,1-2H3;5-8,14H,3-4,9-10H2,1-2H3,(H,16,19)/b14-9+,17-10+
• InChIKey: LGTZDZGHWHEYTR-XHDGEVHZSA-N
• XLogP: 2.76
• TPSA: 112.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide?

The IUPAC name of (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide (CID 178140030) is (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide.

What is the SMILES notation for (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide?

The canonical SMILES for (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide is CC1C=CC(/N=C/C(=C\N)CN2CCCC2)=CN1C.CNC(=O)C(CCC=O)N1Cc2cc(OC)ccc2CO1.

What is the InChIKey of (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide?

The InChIKey is LGTZDZGHWHEYTR-XHDGEVHZSA-N. The full InChI is InChI=1S/C15H24N4.C15H20N2O4/c1-13-5-6-15(12-18(13)2)17-10-14(9-16)11-19-7-3-4-8-19;1-16-15(19)14(4-3-7-18)17-9-12-8-13(20-2)6-5-11(12)10-21-17/h5-6,9-10,12-13H,3-4,7-8,11,16H2,1-2H3;5-8,14H,3-4,9-10H2,1-2H3,(H,16,19)/b14-9+,17-10+;.

What are the key properties of (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide?

(Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide has a molecular weight of 552.72 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(1,2-dimethyl-2H-pyridin-5-yl)iminomethyl]-3-pyrrolidin-1-ylprop-1-en-1-amine;2-(6-methoxy-1,4-dihydro-2,3-benzoxazin-3-yl)-N-methyl-5-oxopentanamide is sourced from PubChem (CID 178140030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).