2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile

C25H29N5O3 — CID 122191614

About 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile

2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile (PubChem CID 122191614) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 122191614
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile
• SMILES: Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncc(C#N)cn2)CC3)ccc2c1COC2=O
• InChI: InChI=1S/C25H29N5O3/c1-17-19(2-3-20-21(17)16-33-23(20)32)22(31)15-29-8-4-25(5-9-29)6-10-30(11-7-25)24-27-13-18(12-26)14-28-24/h2-3,13-14,22,31H,4-11,15-16H2,1H3/t22-/m0/s1
• InChIKey: JIPOQUOYXJMGGV-QFIPXVFZSA-N
• XLogP: 2.74
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile (CID 122191614) is 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile is Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncc(C#N)cn2)CC3)ccc2c1COC2=O.

What is the InChIKey of 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is JIPOQUOYXJMGGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-19(2-3-20-21(17)16-33-23(20)32)22(31)15-29-8-4-25(5-9-29)6-10-30(11-7-25)24-27-13-18(12-26)14-28-24/h2-3,13-14,22,31H,4-11,15-16H2,1H3/t22-/m0/s1.

What are the key properties of 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile?

2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122191614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).