1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one

C30H35N5O3 — CID 11443677

About 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one

1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one (PubChem CID 11443677) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one.

Molecular Properties

• Compound Name: 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one
• PubChem CID: 11443677
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one
• SMILES: O=C(C1CCCCC1)N1CCC2(CCn3c(nc(-c4ccncc4)cc3=O)N2C[C@@H](O)c2ccccc2)C1
• InChI: InChI=1S/C30H35N5O3/c36-26(23-7-3-1-4-8-23)20-35-29-32-25(22-11-15-31-16-12-22)19-27(37)34(29)18-14-30(35)13-17-33(21-30)28(38)24-9-5-2-6-10-24/h1,3-4,7-8,11-12,15-16,19,24,26,36H,2,5-6,9-10,13-14,17-18,20-21H2/t26-,30?/m1/s1
• InChIKey: VNIVFGOWNHDTRF-FIQOPJFZSA-N
• XLogP: 3.80
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one?

The IUPAC name of 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one (CID 11443677) is 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one.

What is the SMILES notation for 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one?

The canonical SMILES for 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one is O=C(C1CCCCC1)N1CCC2(CCn3c(nc(-c4ccncc4)cc3=O)N2C[C@@H](O)c2ccccc2)C1.

What is the InChIKey of 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one?

The InChIKey is VNIVFGOWNHDTRF-FIQOPJFZSA-N. The full InChI is InChI=1S/C30H35N5O3/c36-26(23-7-3-1-4-8-23)20-35-29-32-25(22-11-15-31-16-12-22)19-27(37)34(29)18-14-30(35)13-17-33(21-30)28(38)24-9-5-2-6-10-24/h1,3-4,7-8,11-12,15-16,19,24,26,36H,2,5-6,9-10,13-14,17-18,20-21H2/t26-,30?/m1/s1.

What are the key properties of 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one?

1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one has a molecular weight of 513.64 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one is sourced from PubChem (CID 11443677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).