N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C27H31N3O6 — CID 93198774

About N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198774) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93198774
• Molecular Formula: C27H31N3O6
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.22
• IUPAC Name: N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(N[C@H](C(=O)N1CCOCC1)C1CCN(C(=O)Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31N3O6/c31-24(16-19-4-2-1-3-5-19)29-10-8-20(9-11-29)25(27(33)30-12-14-34-15-13-30)28-26(32)21-6-7-22-23(17-21)36-18-35-22/h1-7,17,20,25H,8-16,18H2,(H,28,32)/t25-/m0/s1
• InChIKey: YUMLILVAXQUMLV-VWLOTQADSA-N
• XLogP: 1.85
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 93198774) is N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@H](C(=O)N1CCOCC1)C1CCN(C(=O)Cc2ccccc2)CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YUMLILVAXQUMLV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N3O6/c31-24(16-19-4-2-1-3-5-19)29-10-8-20(9-11-29)25(27(33)30-12-14-34-15-13-30)28-26(32)21-6-7-22-23(17-21)36-18-35-22/h1-7,17,20,25H,8-16,18H2,(H,28,32)/t25-/m0/s1.

What are the key properties of N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).