8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C29H29ClN4O4 — CID 42821032

About 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 42821032) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 42821032
• Molecular Formula: C29H29ClN4O4
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.19
• IUPAC Name: 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1ccccc1C(=O)N1C(C(=O)NCc2ccncc2)COC12CCN(C(=O)c1ccc(Cl)cc1)CC2
• InChI: InChI=1S/C29H29ClN4O4/c1-20-4-2-3-5-24(20)28(37)34-25(26(35)32-18-21-10-14-31-15-11-21)19-38-29(34)12-16-33(17-13-29)27(36)22-6-8-23(30)9-7-22/h2-11,14-15,25H,12-13,16-19H2,1H3,(H,32,35)
• InChIKey: NMWWIMIFXBBXLO-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 42821032) is 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1ccccc1C(=O)N1C(C(=O)NCc2ccncc2)COC12CCN(C(=O)c1ccc(Cl)cc1)CC2.

What is the InChIKey of 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is NMWWIMIFXBBXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-20-4-2-3-5-24(20)28(37)34-25(26(35)32-18-21-10-14-31-15-11-21)19-38-29(34)12-16-33(17-13-29)27(36)22-6-8-23(30)9-7-22/h2-11,14-15,25H,12-13,16-19H2,1H3,(H,32,35).

What are the key properties of 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 42821032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).