trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol

C28H33NO4 — CID 121452770

IUPACtrans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN[C@H]1CCC[C@@H]1O
InChIInChI=1S/C28H33NO4/c1-19-21(11-7-12-23(19)20-9-5-4-6-10-20)18-33-22-15-27(31-2)24(28(16-22)32-3)17-29-25-13-8-14-26(25)30/h4-7,9-12,15-16,25-26,29-30H,8,13-14,17-18H2,1-3H3/t25-,26-/m0/s1
InChIKeyVQHLTBODBCNTSO-UIOOFZCWSA-N
MW447.58 g/mol
LogP5.26
Rot. Bonds9

About trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol

trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol (PubChem CID 121452770) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol
PubChem CID121452770
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Nametrans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN[C@H]1CCC[C@@H]1O
InChIInChI=1S/C28H33NO4/c1-19-21(11-7-12-23(19)20-9-5-4-6-10-20)18-33-22-15-27(31-2)24(28(16-22)32-3)17-29-25-13-8-14-26(25)30/h4-7,9-12,15-16,25-26,29-30H,8,13-14,17-18H2,1-3H3/t25-,26-/m0/s1
InChIKeyVQHLTBODBCNTSO-UIOOFZCWSA-N
XLogP5.26
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol (CID 121452770) is trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol is COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN[C@H]1CCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol?
The InChIKey is VQHLTBODBCNTSO-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H33NO4/c1-19-21(11-7-12-23(19)20-9-5-4-6-10-20)18-33-22-15-27(31-2)24(28(16-22)32-3)17-29-25-13-8-14-26(25)30/h4-7,9-12,15-16,25-26,29-30H,8,13-14,17-18H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol?
trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol has a molecular weight of 447.58 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 121452770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).