(3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C28H27Cl2N3O6 — CID 98420994

About (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 98420994) has the molecular formula C28H27Cl2N3O6 and a molecular weight of 572.45 g/mol. Its IUPAC name is (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 98420994
• Molecular Formula: C28H27Cl2N3O6
• Molecular Weight: 572.45 g/mol
• Exact Mass: 571.13
• IUPAC Name: (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: COc1cccc(C(=O)N2[C@@H](C(=O)NCc3ccco3)COC23CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)c1
• InChI: InChI=1S/C28H27Cl2N3O6/c1-37-20-5-2-4-18(14-20)27(36)33-24(25(34)31-16-21-6-3-13-38-21)17-39-28(33)9-11-32(12-10-28)26(35)19-7-8-22(29)23(30)15-19/h2-8,13-15,24H,9-12,16-17H2,1H3,(H,31,34)/t24-/m1/s1
• InChIKey: CBZBULYKFCRCDT-XMMPIXPASA-N
• XLogP: 4.38
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.45
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 98420994) is (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COc1cccc(C(=O)N2[C@@H](C(=O)NCc3ccco3)COC23CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)c1.

What is the InChIKey of (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is CBZBULYKFCRCDT-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27Cl2N3O6/c1-37-20-5-2-4-18(14-20)27(36)33-24(25(34)31-16-21-6-3-13-38-21)17-39-28(33)9-11-32(12-10-28)26(35)19-7-8-22(29)23(30)15-19/h2-8,13-15,24H,9-12,16-17H2,1H3,(H,31,34)/t24-/m1/s1.

What are the key properties of (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 572.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-(3,4-dichlorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 98420994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).