(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C26H34N4O — CID 164695504

IUPAC(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccc(-c4ccccc4)nn3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C26H34N4O/c1-18(2)11-13-24-21-15-20(23-9-6-10-26(31)30(23)24)16-29(17-21)25-14-12-22(27-28-25)19-7-4-3-5-8-19/h3-5,7-8,12,14,18,20-21,23-24H,6,9-11,13,15-17H2,1-2H3/t20-,21+,23+,24+/m1/s1
InChIKeyLMPBLZCRBVULPC-KJBBBAAKSA-N
MW418.59 g/mol
LogP4.79
Rot. Bonds5

About (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164695504) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164695504
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccc(-c4ccccc4)nn3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C26H34N4O/c1-18(2)11-13-24-21-15-20(23-9-6-10-26(31)30(23)24)16-29(17-21)25-14-12-22(27-28-25)19-7-4-3-5-8-19/h3-5,7-8,12,14,18,20-21,23-24H,6,9-11,13,15-17H2,1-2H3/t20-,21+,23+,24+/m1/s1
InChIKeyLMPBLZCRBVULPC-KJBBBAAKSA-N
XLogP4.79
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164695504) is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccc(-c4ccccc4)nn3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is LMPBLZCRBVULPC-KJBBBAAKSA-N. The full InChI is InChI=1S/C26H34N4O/c1-18(2)11-13-24-21-15-20(23-9-6-10-26(31)30(23)24)16-29(17-21)25-14-12-22(27-28-25)19-7-4-3-5-8-19/h3-5,7-8,12,14,18,20-21,23-24H,6,9-11,13,15-17H2,1-2H3/t20-,21+,23+,24+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 418.59 g/mol, XLogP of 4.79, 5 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-methylbutyl)-11-(6-phenylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164695504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).