6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile

C25H28N4O2 — CID 164698676

IUPAC6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cccc(C#N)n4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C25H28N4O2/c1-31-21-7-2-5-17(11-21)12-23-19-13-18(22-8-4-10-25(30)29(22)23)15-28(16-19)24-9-3-6-20(14-26)27-24/h2-3,5-7,9,11,18-19,22-23H,4,8,10,12-13,15-16H2,1H3/t18-,19+,22+,23+/m1/s1
InChIKeyAJHBWCZQIWXUNX-FUKQBSRTSA-N
MW416.53 g/mol
LogP3.41
Rot. Bonds4

About 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile

6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile (PubChem CID 164698676) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile
PubChem CID164698676
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cccc(C#N)n4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C25H28N4O2/c1-31-21-7-2-5-17(11-21)12-23-19-13-18(22-8-4-10-25(30)29(22)23)15-28(16-19)24-9-3-6-20(14-26)27-24/h2-3,5-7,9,11,18-19,22-23H,4,8,10,12-13,15-16H2,1H3/t18-,19+,22+,23+/m1/s1
InChIKeyAJHBWCZQIWXUNX-FUKQBSRTSA-N
XLogP3.41
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile (CID 164698676) is 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cccc(C#N)n4)C3)[C@@H]3CCCC(=O)N32)c1.
What is the InChIKey of 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile?
The InChIKey is AJHBWCZQIWXUNX-FUKQBSRTSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-31-21-7-2-5-17(11-21)12-23-19-13-18(22-8-4-10-25(30)29(22)23)15-28(16-19)24-9-3-6-20(14-26)27-24/h2-3,5-7,9,11,18-19,22-23H,4,8,10,12-13,15-16H2,1H3/t18-,19+,22+,23+/m1/s1.
What are the key properties of 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile?
6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 164698676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).