N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C26H29N3O7 — CID 93198570

About N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198570) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93198570
• Molecular Formula: C26H29N3O7
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)NC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C26H29N3O7/c1-15(2)27-25(31)23(28-24(30)17-3-5-19-21(11-17)35-13-33-19)16-7-9-29(10-8-16)26(32)18-4-6-20-22(12-18)36-14-34-20/h3-6,11-12,15-16,23H,7-10,13-14H2,1-2H3,(H,27,31)(H,28,30)/t23-/m1/s1
• InChIKey: BMDIGYRDBWHTSD-HSZRJFAPSA-N
• XLogP: 2.32
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 93198570) is N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide is CC(C)NC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is BMDIGYRDBWHTSD-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-15(2)27-25(31)23(28-24(30)17-3-5-19-21(11-17)35-13-33-19)16-7-9-29(10-8-16)26(32)18-4-6-20-22(12-18)36-14-34-20/h3-6,11-12,15-16,23H,7-10,13-14H2,1-2H3,(H,27,31)(H,28,30)/t23-/m1/s1.

What are the key properties of N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide?

N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).