N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide

C28H33N3O2 — CID 95795545

About N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide

N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide (PubChem CID 95795545) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
• PubChem CID: 95795545
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
• SMILES: COc1ccc2cc(CN3CCC[C@H]([C@H](NC(=O)C4CCC4)c4ccccn4)C3)ccc2c1
• InChI: InChI=1S/C28H33N3O2/c1-33-25-13-12-22-16-20(10-11-23(22)17-25)18-31-15-5-8-24(19-31)27(26-9-2-3-14-29-26)30-28(32)21-6-4-7-21/h2-3,9-14,16-17,21,24,27H,4-8,15,18-19H2,1H3,(H,30,32)/t24-,27-/m0/s1
• InChIKey: VNGZSACNXGYWPK-IGKIAQTJSA-N
• XLogP: 5.11
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide?

The IUPAC name of N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide (CID 95795545) is N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide?

The canonical SMILES for N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide is COc1ccc2cc(CN3CCC[C@H]([C@H](NC(=O)C4CCC4)c4ccccn4)C3)ccc2c1.

What is the InChIKey of N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide?

The InChIKey is VNGZSACNXGYWPK-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-33-25-13-12-22-16-20(10-11-23(22)17-25)18-31-15-5-8-24(19-31)27(26-9-2-3-14-29-26)30-28(32)21-6-4-7-21/h2-3,9-14,16-17,21,24,27H,4-8,15,18-19H2,1H3,(H,30,32)/t24-,27-/m0/s1.

What are the key properties of N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide?

N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide has a molecular weight of 443.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3S)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide is sourced from PubChem (CID 95795545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).