3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid

C28H31N5O3 — CID 123964963

About 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid

3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid (PubChem CID 123964963) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid
• PubChem CID: 123964963
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid
• SMILES: O=C(O)C1=CN=CN([C@@H]2CCc3ccc(C(=O)N4CCC5(CCN(c6ccncc6)CC5)C4)cc32)C1
• InChI: InChI=1S/C28H31N5O3/c34-26(32-14-9-28(18-32)7-12-31(13-8-28)23-5-10-29-11-6-23)21-2-1-20-3-4-25(24(20)15-21)33-17-22(27(35)36)16-30-19-33/h1-2,5-6,10-11,15-16,19,25H,3-4,7-9,12-14,17-18H2,(H,35,36)/t25-/m1/s1
• InChIKey: WLJNLPCUFGNAHC-RUZDIDTESA-N
• XLogP: 3.51
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid (CID 123964963) is 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid is O=C(O)C1=CN=CN([C@@H]2CCc3ccc(C(=O)N4CCC5(CCN(c6ccncc6)CC5)C4)cc32)C1.

What is the InChIKey of 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid?

The InChIKey is WLJNLPCUFGNAHC-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31N5O3/c34-26(32-14-9-28(18-32)7-12-31(13-8-28)23-5-10-29-11-6-23)21-2-1-20-3-4-25(24(20)15-21)33-17-22(27(35)36)16-30-19-33/h1-2,5-6,10-11,15-16,19,25H,3-4,7-9,12-14,17-18H2,(H,35,36)/t25-/m1/s1.

What are the key properties of 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid?

3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid has a molecular weight of 485.59 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 123964963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).