(1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C25H26N4O2 — CID 56856015

IUPAC(1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccccc1N1C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]23C1=O
InChIInChI=1S/C25H26N4O2/c1-31-22-10-3-2-8-20(22)28-17-18-16-21(29-15-7-12-25(18,29)24(28)30)19-9-6-14-27(19)23-11-4-5-13-26-23/h2-6,8-11,13-14,18,21H,7,12,15-17H2,1H3/t18-,21-,25-/m0/s1
InChIKeyOQZFKKXZLDBSOT-HMHJJOSWSA-N
MW414.51 g/mol
LogP3.82
Rot. Bonds4

About (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 56856015) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID56856015
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccccc1N1C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]23C1=O
InChIInChI=1S/C25H26N4O2/c1-31-22-10-3-2-8-20(22)28-17-18-16-21(29-15-7-12-25(18,29)24(28)30)19-9-6-14-27(19)23-11-4-5-13-26-23/h2-6,8-11,13-14,18,21H,7,12,15-17H2,1H3/t18-,21-,25-/m0/s1
InChIKeyOQZFKKXZLDBSOT-HMHJJOSWSA-N
XLogP3.82
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
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(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 56856015) is (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccccc1N1C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]23C1=O.
What is the InChIKey of (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is OQZFKKXZLDBSOT-HMHJJOSWSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-31-22-10-3-2-8-20(22)28-17-18-16-21(29-15-7-12-25(18,29)24(28)30)19-9-6-14-27(19)23-11-4-5-13-26-23/h2-6,8-11,13-14,18,21H,7,12,15-17H2,1H3/t18-,21-,25-/m0/s1.
What are the key properties of (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 414.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 56856015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).