(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

C25H34N4O2 — CID 92631297

IUPAC(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCn1nccc1C(=O)N1CCC([C@]2(C)CCCCN(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C25H34N4O2/c1-25(21-12-18-28(19-13-21)23(30)22-10-15-26-27(22)2)14-6-7-16-29(24(25)31)17-11-20-8-4-3-5-9-20/h3-5,8-10,15,21H,6-7,11-14,16-19H2,1-2H3/t25-/m0/s1
InChIKeyRQHHBUZNIWOVRZ-VWLOTQADSA-N
MW422.57 g/mol
LogP3.53
Rot. Bonds5

About (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (PubChem CID 92631297) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
PubChem CID92631297
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCn1nccc1C(=O)N1CCC([C@]2(C)CCCCN(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C25H34N4O2/c1-25(21-12-18-28(19-13-21)23(30)22-10-15-26-27(22)2)14-6-7-16-29(24(25)31)17-11-20-8-4-3-5-9-20/h3-5,8-10,15,21H,6-7,11-14,16-19H2,1-2H3/t25-/m0/s1
InChIKeyRQHHBUZNIWOVRZ-VWLOTQADSA-N
XLogP3.53
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The IUPAC name of (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (CID 92631297) is (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.
What is the SMILES notation for (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The canonical SMILES for (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is Cn1nccc1C(=O)N1CCC([C@]2(C)CCCCN(CCc3ccccc3)C2=O)CC1.
What is the InChIKey of (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The InChIKey is RQHHBUZNIWOVRZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-25(21-12-18-28(19-13-21)23(30)22-10-15-26-27(22)2)14-6-7-16-29(24(25)31)17-11-20-8-4-3-5-9-20/h3-5,8-10,15,21H,6-7,11-14,16-19H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one has a molecular weight of 422.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is sourced from PubChem (CID 92631297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).