(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H31N3O2 — CID 164695613

IUPAC(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cccc(C)n4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C25H31N3O2/c1-17-6-3-10-24(26-17)27-15-19-14-20(16-27)23(28-22(19)9-5-11-25(28)29)13-18-7-4-8-21(12-18)30-2/h3-4,6-8,10,12,19-20,22-23H,5,9,11,13-16H2,1-2H3/t19-,20+,22+,23+/m1/s1
InChIKeyJKKAFEFGPMAJAF-VAPSRWTKSA-N
MW405.54 g/mol
LogP3.85
Rot. Bonds4

About (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164695613) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164695613
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cccc(C)n4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C25H31N3O2/c1-17-6-3-10-24(26-17)27-15-19-14-20(16-27)23(28-22(19)9-5-11-25(28)29)13-18-7-4-8-21(12-18)30-2/h3-4,6-8,10,12,19-20,22-23H,5,9,11,13-16H2,1-2H3/t19-,20+,22+,23+/m1/s1
InChIKeyJKKAFEFGPMAJAF-VAPSRWTKSA-N
XLogP3.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164695613) is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cccc(C)n4)C3)[C@@H]3CCCC(=O)N32)c1.
What is the InChIKey of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is JKKAFEFGPMAJAF-VAPSRWTKSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-6-3-10-24(26-17)27-15-19-14-20(16-27)23(28-22(19)9-5-11-25(28)29)13-18-7-4-8-21(12-18)30-2/h3-4,6-8,10,12,19-20,22-23H,5,9,11,13-16H2,1-2H3/t19-,20+,22+,23+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 405.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164695613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).