3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C30H29ClFN5O5 — CID 3670066

About 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 3670066) has the molecular formula C30H29ClFN5O5 and a molecular weight of 594.04 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3670066
• Molecular Formula: C30H29ClFN5O5
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.18
• IUPAC Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)C1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H29ClFN5O5/c31-23-15-21(7-8-24(23)32)34-29(40)35-12-10-30(11-13-35)28(39)36(18-37(30)22-4-2-1-3-5-22)17-27(38)33-16-20-6-9-25-26(14-20)42-19-41-25/h1-9,14-15H,10-13,16-19H2,(H,33,38)(H,34,40)
• InChIKey: KOUJWXAXEDOXEQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 3670066) is 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)C1=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is KOUJWXAXEDOXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O5/c31-23-15-21(7-8-24(23)32)34-29(40)35-12-10-30(11-13-35)28(39)36(18-37(30)22-4-2-1-3-5-22)17-27(38)33-16-20-6-9-25-26(14-20)42-19-41-25/h1-9,14-15H,10-13,16-19H2,(H,33,38)(H,34,40).

What are the key properties of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 594.04 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3670066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).