1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

C23H29N6O3+ — CID 6986114

About 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide (PubChem CID 6986114) has the molecular formula C23H29N6O3+ and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
• PubChem CID: 6986114
• Molecular Formula: C23H29N6O3+
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.23
• IUPAC Name: 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
• SMILES: COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)[NH+]2CCC(C(N)=O)CC2)cc1
• InChI: InChI=1S/C23H28N6O3/c1-31-19-7-3-16(4-8-19)15-29-23(25-26-27-29)21(17-5-9-20(32-2)10-6-17)28-13-11-18(12-14-28)22(24)30/h3-10,18,21H,11-15H2,1-2H3,(H2,24,30)/p+1/t21-/m0/s1
• InChIKey: AYPCVWGFQBQJAV-NRFANRHFSA-O
• XLogP: 0.61
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?

The IUPAC name of 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide (CID 6986114) is 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide.

What is the SMILES notation for 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?

The canonical SMILES for 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide is COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)[NH+]2CCC(C(N)=O)CC2)cc1.

What is the InChIKey of 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?

The InChIKey is AYPCVWGFQBQJAV-NRFANRHFSA-O. The full InChI is InChI=1S/C23H28N6O3/c1-31-19-7-3-16(4-8-19)15-29-23(25-26-27-29)21(17-5-9-20(32-2)10-6-17)28-13-11-18(12-14-28)22(24)30/h3-10,18,21H,11-15H2,1-2H3,(H2,24,30)/p+1/t21-/m0/s1.

What are the key properties of 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?

1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6986114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).