(1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C28H29N3O2 — CID 42512114

IUPAC(1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)N3CCC[C@@]123
InChIInChI=1S/C28H29N3O2/c32-27-28-13-5-15-31(28)26(16-24(28)19-30(27)18-22-8-4-14-29-17-22)23-9-11-25(12-10-23)33-20-21-6-2-1-3-7-21/h1-4,6-12,14,17,24,26H,5,13,15-16,18-20H2/t24-,26-,28-/m0/s1
InChIKeyIBEYYCYKOPPJDZ-MPYJOUPCSA-N
MW439.56 g/mol
LogP4.60
Rot. Bonds6

About (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42512114) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42512114
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)N3CCC[C@@]123
InChIInChI=1S/C28H29N3O2/c32-27-28-13-5-15-31(28)26(16-24(28)19-30(27)18-22-8-4-14-29-17-22)23-9-11-25(12-10-23)33-20-21-6-2-1-3-7-21/h1-4,6-12,14,17,24,26H,5,13,15-16,18-20H2/t24-,26-,28-/m0/s1
InChIKeyIBEYYCYKOPPJDZ-MPYJOUPCSA-N
XLogP4.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42512114) is (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)N3CCC[C@@]123.
What is the InChIKey of (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is IBEYYCYKOPPJDZ-MPYJOUPCSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-27-28-13-5-15-31(28)26(16-24(28)19-30(27)18-22-8-4-14-29-17-22)23-9-11-25(12-10-23)33-20-21-6-2-1-3-7-21/h1-4,6-12,14,17,24,26H,5,13,15-16,18-20H2/t24-,26-,28-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 439.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42512114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).