(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one

C27H36N4O2 — CID 92631337

IUPAC(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
SMILESCc1ncc(C(=O)N2CCC([C@]3(C)CCCCN(CCc4ccccc4)C3=O)CC2)c(C)n1
InChIInChI=1S/C27H36N4O2/c1-20-24(19-28-21(2)29-20)25(32)30-17-12-23(13-18-30)27(3)14-7-8-15-31(26(27)33)16-11-22-9-5-4-6-10-22/h4-6,9-10,19,23H,7-8,11-18H2,1-3H3/t27-/m0/s1
InChIKeyODXIVWIWDRVBEC-MHZLTWQESA-N
MW448.61 g/mol
LogP4.21
Rot. Bonds5

About (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one

(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one (PubChem CID 92631337) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
PubChem CID92631337
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
SMILESCc1ncc(C(=O)N2CCC([C@]3(C)CCCCN(CCc4ccccc4)C3=O)CC2)c(C)n1
InChIInChI=1S/C27H36N4O2/c1-20-24(19-28-21(2)29-20)25(32)30-17-12-23(13-18-30)27(3)14-7-8-15-31(26(27)33)16-11-22-9-5-4-6-10-22/h4-6,9-10,19,23H,7-8,11-18H2,1-3H3/t27-/m0/s1
InChIKeyODXIVWIWDRVBEC-MHZLTWQESA-N
XLogP4.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one?
The IUPAC name of (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one (CID 92631337) is (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one.
What is the SMILES notation for (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one?
The canonical SMILES for (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one is Cc1ncc(C(=O)N2CCC([C@]3(C)CCCCN(CCc4ccccc4)C3=O)CC2)c(C)n1.
What is the InChIKey of (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one?
The InChIKey is ODXIVWIWDRVBEC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N4O2/c1-20-24(19-28-21(2)29-20)25(32)30-17-12-23(13-18-30)27(3)14-7-8-15-31(26(27)33)16-11-22-9-5-4-6-10-22/h4-6,9-10,19,23H,7-8,11-18H2,1-3H3/t27-/m0/s1.
What are the key properties of (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one?
(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one has a molecular weight of 448.61 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one is sourced from PubChem (CID 92631337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).