2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C29H35N5O2 — CID 73346227

IUPAC2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN([C@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1
InChIInChI=1S/C29H35N5O2/c1-21(2)27(22-5-7-23(8-6-22)28-30-13-4-14-31-28)34-19-29(20-34)11-15-33(16-12-29)26(35)17-24-9-10-25(36-3)18-32-24/h4-10,13-14,18,21,27H,11-12,15-17,19-20H2,1-3H3/t27-/m0/s1
InChIKeySJQDVJCFBSNWDH-MHZLTWQESA-N
MW485.63 g/mol
LogP4.41
Rot. Bonds7

About 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 73346227) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID73346227
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN([C@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1
InChIInChI=1S/C29H35N5O2/c1-21(2)27(22-5-7-23(8-6-22)28-30-13-4-14-31-28)34-19-29(20-34)11-15-33(16-12-29)26(35)17-24-9-10-25(36-3)18-32-24/h4-10,13-14,18,21,27H,11-12,15-17,19-20H2,1-3H3/t27-/m0/s1
InChIKeySJQDVJCFBSNWDH-MHZLTWQESA-N
XLogP4.41
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 73346227) is 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1.
What is the InChIKey of 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is SJQDVJCFBSNWDH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N5O2/c1-21(2)27(22-5-7-23(8-6-22)28-30-13-4-14-31-28)34-19-29(20-34)11-15-33(16-12-29)26(35)17-24-9-10-25(36-3)18-32-24/h4-10,13-14,18,21,27H,11-12,15-17,19-20H2,1-3H3/t27-/m0/s1.
What are the key properties of 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 485.63 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-pyridinyl)-1-[2-[(1S)-2-methyl-1-(4-pyrimidin-2-ylphenyl)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 73346227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).