[(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone

C31H42N6O3 — CID 168803220

IUPAC[(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone
SMILESCc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(C5CCC(C(=O)N6CCOC[C@@H](C)C6)CC5)cc4)C3)c(C)n2n1
InChIInChI=1S/C31H42N6O3/c1-20-17-36(15-16-39-19-20)30(38)26-7-5-24(6-8-26)25-9-11-27(12-10-25)35-14-13-28(18-35)40-29-21(2)32-31-33-23(4)34-37(31)22(29)3/h9-12,20,24,26,28H,5-8,13-19H2,1-4H3/t20-,24?,26?,28+/m0/s1
InChIKeyWMBILCHZBZULRA-WMYRHNCCSA-N
MW546.72 g/mol
LogP4.48
Rot. Bonds5

About [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone

[(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone (PubChem CID 168803220) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone.

Molecular Properties

Compound Name[(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone
PubChem CID168803220
Molecular FormulaC31H42N6O3
Molecular Weight546.72 g/mol
Exact Mass546.33
IUPAC Name[(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone
SMILESCc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(C5CCC(C(=O)N6CCOC[C@@H](C)C6)CC5)cc4)C3)c(C)n2n1
InChIInChI=1S/C31H42N6O3/c1-20-17-36(15-16-39-19-20)30(38)26-7-5-24(6-8-26)25-9-11-27(12-10-25)35-14-13-28(18-35)40-29-21(2)32-31-33-23(4)34-37(31)22(29)3/h9-12,20,24,26,28H,5-8,13-19H2,1-4H3/t20-,24?,26?,28+/m0/s1
InChIKeyWMBILCHZBZULRA-WMYRHNCCSA-N
XLogP4.48
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?
The IUPAC name of [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone (CID 168803220) is [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone.
What is the SMILES notation for [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?
The canonical SMILES for [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone is Cc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(C5CCC(C(=O)N6CCOC[C@@H](C)C6)CC5)cc4)C3)c(C)n2n1.
What is the InChIKey of [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?
The InChIKey is WMBILCHZBZULRA-WMYRHNCCSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-20-17-36(15-16-39-19-20)30(38)26-7-5-24(6-8-26)25-9-11-27(12-10-25)35-14-13-28(18-35)40-29-21(2)32-31-33-23(4)34-37(31)22(29)3/h9-12,20,24,26,28H,5-8,13-19H2,1-4H3/t20-,24?,26?,28+/m0/s1.
What are the key properties of [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?
[(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone has a molecular weight of 546.72 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-methyl-1,4-oxazepan-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone is sourced from PubChem (CID 168803220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).