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

C28H37N5O5 — CID 70320925

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

(3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 70320925) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is (3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• PubChem CID: 70320925
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: (3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3CNCC(NC(=O)C4(C#N)CC4)C3)C3CC3)cc21
• InChI: InChI=1S/C28H37N5O5/c1-27(2)26(36)32(11-4-12-37-3)22-14-21(7-8-23(22)38-27)33(20-5-6-20)24(34)18-13-19(16-30-15-18)31-25(35)28(17-29)9-10-28/h7-8,14,18-20,30H,4-6,9-13,15-16H2,1-3H3,(H,31,35)/t18-,19?/m1/s1
• InChIKey: PBJOMXXZTTZXKR-MRTLOADZSA-N
• XLogP: 2.12
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 70320925) is (3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

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

The canonical SMILES for (3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3CNCC(NC(=O)C4(C#N)CC4)C3)C3CC3)cc21.

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

The InChIKey is PBJOMXXZTTZXKR-MRTLOADZSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-27(2)26(36)32(11-4-12-37-3)22-14-21(7-8-23(22)38-27)33(20-5-6-20)24(34)18-13-19(16-30-15-18)31-25(35)28(17-29)9-10-28/h7-8,14,18-20,30H,4-6,9-13,15-16H2,1-3H3,(H,31,35)/t18-,19?/m1/s1.

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

(3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(1-cyanocyclopropanecarbonyl)amino]-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 70320925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).