(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H27ClN2O3 — CID 42401647

IUPAC(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc(OCCO)c3)N3CCC[C@@]123
InChIInChI=1S/C24H27ClN2O3/c25-20-6-1-4-17(12-20)15-26-16-19-14-22(27-9-3-8-24(19,27)23(26)29)18-5-2-7-21(13-18)30-11-10-28/h1-2,4-7,12-13,19,22,28H,3,8-11,14-16H2/t19-,22-,24-/m0/s1
InChIKeyQOKHGMOVKCVIOI-APTRMMRNSA-N
MW426.94 g/mol
LogP3.65
Rot. Bonds6

About (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42401647) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42401647
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc(OCCO)c3)N3CCC[C@@]123
InChIInChI=1S/C24H27ClN2O3/c25-20-6-1-4-17(12-20)15-26-16-19-14-22(27-9-3-8-24(19,27)23(26)29)18-5-2-7-21(13-18)30-11-10-28/h1-2,4-7,12-13,19,22,28H,3,8-11,14-16H2/t19-,22-,24-/m0/s1
InChIKeyQOKHGMOVKCVIOI-APTRMMRNSA-N
XLogP3.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42401647) is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc(OCCO)c3)N3CCC[C@@]123.
What is the InChIKey of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is QOKHGMOVKCVIOI-APTRMMRNSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c25-20-6-1-4-17(12-20)15-26-16-19-14-22(27-9-3-8-24(19,27)23(26)29)18-5-2-7-21(13-18)30-11-10-28/h1-2,4-7,12-13,19,22,28H,3,8-11,14-16H2/t19-,22-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 426.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42401647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).