(1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C26H33N3O2 — CID 164690253

IUPAC(1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cc(C)cc(C)n4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C26H33N3O2/c1-17-10-18(2)27-25(11-17)28-15-20-14-21(16-28)24(29-23(20)8-5-9-26(29)30)13-19-6-4-7-22(12-19)31-3/h4,6-7,10-12,20-21,23-24H,5,8-9,13-16H2,1-3H3/t20-,21+,23+,24+/m1/s1
InChIKeyTXMBHQQHRNGTCS-KJBBBAAKSA-N
MW419.57 g/mol
LogP4.16
Rot. Bonds4

About (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164690253) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164690253
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cc(C)cc(C)n4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C26H33N3O2/c1-17-10-18(2)27-25(11-17)28-15-20-14-21(16-28)24(29-23(20)8-5-9-26(29)30)13-19-6-4-7-22(12-19)31-3/h4,6-7,10-12,20-21,23-24H,5,8-9,13-16H2,1-3H3/t20-,21+,23+,24+/m1/s1
InChIKeyTXMBHQQHRNGTCS-KJBBBAAKSA-N
XLogP4.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-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)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164690253) is (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cc(C)cc(C)n4)C3)[C@@H]3CCCC(=O)N32)c1.
What is the InChIKey of (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is TXMBHQQHRNGTCS-KJBBBAAKSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-17-10-18(2)27-25(11-17)28-15-20-14-21(16-28)24(29-23(20)8-5-9-26(29)30)13-19-6-4-7-22(12-19)31-3/h4,6-7,10-12,20-21,23-24H,5,8-9,13-16H2,1-3H3/t20-,21+,23+,24+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 419.57 g/mol, XLogP of 4.16, 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)-11-(4,6-dimethyl-2-pyridinyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164690253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).