[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone

C27H29N3O — CID 3233027

IUPAC[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIInChI=1S/C27H29N3O/c31-26(24-12-16-28-17-13-24)30-18-7-14-27(21-30)15-19-29(20-27)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,16-17,25H,7,14-15,18-21H2/t27-/m0/s1
InChIKeyYSAKEIKMVFJIPU-MHZLTWQESA-N
MW411.55 g/mol
LogP4.80
Rot. Bonds4

About [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone

[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone (PubChem CID 3233027) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone
PubChem CID3233027
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIInChI=1S/C27H29N3O/c31-26(24-12-16-28-17-13-24)30-18-7-14-27(21-30)15-19-29(20-27)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,16-17,25H,7,14-15,18-21H2/t27-/m0/s1
InChIKeyYSAKEIKMVFJIPU-MHZLTWQESA-N
XLogP4.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone (CID 3233027) is [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1.
What is the InChIKey of [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone?
The InChIKey is YSAKEIKMVFJIPU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N3O/c31-26(24-12-16-28-17-13-24)30-18-7-14-27(21-30)15-19-29(20-27)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,16-17,25H,7,14-15,18-21H2/t27-/m0/s1.
What are the key properties of [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone?
[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone has a molecular weight of 411.55 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 3233027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).