[(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate

C29H34N2O4S — CID 166671843

About [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate

[(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate (PubChem CID 166671843) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate.

Molecular Properties

• Compound Name: [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate
• PubChem CID: 166671843
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate
• SMILES: COc1ccsc1CN(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H34N2O4S/c1-33-24-12-20-36-25(24)21-31(35-27(32)23-9-3-2-4-10-23)18-15-28(26-11-5-8-17-30-26)16-19-34-29(22-28)13-6-7-14-29/h2-5,8-12,17,20H,6-7,13-16,18-19,21-22H2,1H3/t28-/m1/s1
• InChIKey: FDOIMVHCYBJCFL-MUUNZHRXSA-N
• XLogP: 6.18
• TPSA: 60.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate?

The IUPAC name of [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate (CID 166671843) is [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate.

What is the SMILES notation for [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate?

The canonical SMILES for [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate is COc1ccsc1CN(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)OC(=O)c1ccccc1.

What is the InChIKey of [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate?

The InChIKey is FDOIMVHCYBJCFL-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-33-24-12-20-36-25(24)21-31(35-27(32)23-9-3-2-4-10-23)18-15-28(26-11-5-8-17-30-26)16-19-34-29(22-28)13-6-7-14-29/h2-5,8-12,17,20H,6-7,13-16,18-19,21-22H2,1H3/t28-/m1/s1.

What are the key properties of [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate?

[(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate has a molecular weight of 506.67 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate is sourced from PubChem (CID 166671843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).