2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C29H32N4O2 — CID 58438475

IUPAC2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIInChI=1S/C29H32N4O2/c1-35-24-7-3-21(4-8-24)17-27(34)32-15-11-29(12-16-32)19-33(20-29)26-10-6-22-18-23(5-9-25(22)26)28-30-13-2-14-31-28/h2-5,7-9,13-14,18,26H,6,10-12,15-17,19-20H2,1H3/t26-/m1/s1
InChIKeyUHUCZYJVWVZKAH-AREMUKBSSA-N
MW468.60 g/mol
LogP4.31
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 58438475) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID58438475
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIInChI=1S/C29H32N4O2/c1-35-24-7-3-21(4-8-24)17-27(34)32-15-11-29(12-16-32)19-33(20-29)26-10-6-22-18-23(5-9-25(22)26)28-30-13-2-14-31-28/h2-5,7-9,13-14,18,26H,6,10-12,15-17,19-20H2,1H3/t26-/m1/s1
InChIKeyUHUCZYJVWVZKAH-AREMUKBSSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 58438475) is 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is UHUCZYJVWVZKAH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-35-24-7-3-21(4-8-24)17-27(34)32-15-11-29(12-16-32)19-33(20-29)26-10-6-22-18-23(5-9-25(22)26)28-30-13-2-14-31-28/h2-5,7-9,13-14,18,26H,6,10-12,15-17,19-20H2,1H3/t26-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 468.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 58438475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).