(3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide

C27H40N4O6 — CID 70314559

About (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide (PubChem CID 70314559) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide
• PubChem CID: 70314559
• Molecular Formula: C27H40N4O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.29
• IUPAC Name: (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide
• SMILES: COC[C@@H](C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc3c(c2)N(CCCO)C(=O)C(C)(C)O3)C2CC2)C1
• InChI: InChI=1S/C27H40N4O6/c1-17(16-36-4)29-24(33)18-12-19(15-28-14-18)25(34)31(20-6-7-20)21-8-9-23-22(13-21)30(10-5-11-32)26(35)27(2,3)37-23/h8-9,13,17-20,28,32H,5-7,10-12,14-16H2,1-4H3,(H,29,33)/t17-,18+,19-/m1/s1
• InChIKey: TYZUCYPLMBMEAV-CEXWTWQISA-N
• XLogP: 1.45
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide (CID 70314559) is (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide.

What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide?

The canonical SMILES for (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide is COC[C@@H](C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc3c(c2)N(CCCO)C(=O)C(C)(C)O3)C2CC2)C1.

What is the InChIKey of (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide?

The InChIKey is TYZUCYPLMBMEAV-CEXWTWQISA-N. The full InChI is InChI=1S/C27H40N4O6/c1-17(16-36-4)29-24(33)18-12-19(15-28-14-18)25(34)31(20-6-7-20)21-8-9-23-22(13-21)30(10-5-11-32)26(35)27(2,3)37-23/h8-9,13,17-20,28,32H,5-7,10-12,14-16H2,1-4H3,(H,29,33)/t17-,18+,19-/m1/s1.

What are the key properties of (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide?

(3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide has a molecular weight of 516.64 g/mol, XLogP of 1.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 70314559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).