8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H41N5O3 — CID 58357863

About 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 58357863) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 58357863
• Molecular Formula: C29H41N5O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.32
• IUPAC Name: 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CCN(CC)CCN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](N)Cc3ccc(OC)cc3)CC2)C1=O
• InChI: InChI=1S/C29H41N5O3/c1-4-31(5-2)19-20-33-22-34(24-9-7-6-8-10-24)29(28(33)36)15-17-32(18-16-29)27(35)26(30)21-23-11-13-25(37-3)14-12-23/h6-14,26H,4-5,15-22,30H2,1-3H3/t26-/m1/s1
• InChIKey: CVVOCNZSFIPVOG-AREMUKBSSA-N
• XLogP: 2.57
• TPSA: 82.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 58357863) is 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCN(CC)CCN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](N)Cc3ccc(OC)cc3)CC2)C1=O.

What is the InChIKey of 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is CVVOCNZSFIPVOG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-4-31(5-2)19-20-33-22-34(24-9-7-6-8-10-24)29(28(33)36)15-17-32(18-16-29)27(35)26(30)21-23-11-13-25(37-3)14-12-23/h6-14,26H,4-5,15-22,30H2,1-3H3/t26-/m1/s1.

What are the key properties of 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 507.68 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 58357863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).