(2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide

C26H35N3O3 — CID 95795561

About (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide

(2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide (PubChem CID 95795561) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide
• PubChem CID: 95795561
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide
• SMILES: COc1ccc(CN2CCC[C@H]([C@H](NC(=O)[C@@H]3CCCO3)c3ccccn3)C2)c(C)c1C
• InChI: InChI=1S/C26H35N3O3/c1-18-19(2)23(31-3)12-11-20(18)16-29-14-6-8-21(17-29)25(22-9-4-5-13-27-22)28-26(30)24-10-7-15-32-24/h4-5,9,11-13,21,24-25H,6-8,10,14-17H2,1-3H3,(H,28,30)/t21-,24-,25-/m0/s1
• InChIKey: VNYUVYKEONCXHA-TUSQITKMSA-N
• XLogP: 3.96
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide?

The IUPAC name of (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide (CID 95795561) is (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide?

The canonical SMILES for (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide is COc1ccc(CN2CCC[C@H]([C@H](NC(=O)[C@@H]3CCCO3)c3ccccn3)C2)c(C)c1C.

What is the InChIKey of (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide?

The InChIKey is VNYUVYKEONCXHA-TUSQITKMSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18-19(2)23(31-3)12-11-20(18)16-29-14-6-8-21(17-29)25(22-9-4-5-13-27-22)28-26(30)24-10-7-15-32-24/h4-5,9,11-13,21,24-25H,6-8,10,14-17H2,1-3H3,(H,28,30)/t21-,24-,25-/m0/s1.

What are the key properties of (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide?

(2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(S)-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]oxolane-2-carboxamide is sourced from PubChem (CID 95795561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).