N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide

C30H39N5O6 — CID 73214757

About N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide

N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide (PubChem CID 73214757) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide
• PubChem CID: 73214757
• Molecular Formula: C30H39N5O6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CNCC(NC(=O)COc4cccnc4)C3)C3CC3)cc21
• InChI: InChI=1S/C30H39N5O6/c1-30(2)29(38)34(12-5-13-39-3)25-15-23(9-10-26(25)41-30)35(22-7-8-22)28(37)20-14-21(17-32-16-20)33-27(36)19-40-24-6-4-11-31-18-24/h4,6,9-11,15,18,20-22,32H,5,7-8,12-14,16-17,19H2,1-3H3,(H,33,36)
• InChIKey: KCKBCSNNIBLYSM-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide?

The IUPAC name of N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide (CID 73214757) is N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide is COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CNCC(NC(=O)COc4cccnc4)C3)C3CC3)cc21.

What is the InChIKey of N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide?

The InChIKey is KCKBCSNNIBLYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-30(2)29(38)34(12-5-13-39-3)25-15-23(9-10-26(25)41-30)35(22-7-8-22)28(37)20-14-21(17-32-16-20)33-27(36)19-40-24-6-4-11-31-18-24/h4,6,9-11,15,18,20-22,32H,5,7-8,12-14,16-17,19H2,1-3H3,(H,33,36).

What are the key properties of N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide?

N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-pyridin-3-yloxyacetyl)amino]piperidine-3-carboxamide is sourced from PubChem (CID 73214757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).