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

C21H32N4O — CID 164690545

IUPAC(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2C(=O)CCC[C@@H]32)nn1
InChIInChI=1S/C21H32N4O/c1-14(2)7-9-19-17-11-16(18-5-4-6-21(26)25(18)19)12-24(13-17)20-10-8-15(3)22-23-20/h8,10,14,16-19H,4-7,9,11-13H2,1-3H3/t16-,17+,18+,19+/m1/s1
InChIKeyHGOPVCDEXWMCAR-XWSJACJDSA-N
MW356.51 g/mol
LogP3.43
Rot. Bonds4

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

(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164690545) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-methylpyridazin-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-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164690545
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2C(=O)CCC[C@@H]32)nn1
InChIInChI=1S/C21H32N4O/c1-14(2)7-9-19-17-11-16(18-5-4-6-21(26)25(18)19)12-24(13-17)20-10-8-15(3)22-23-20/h8,10,14,16-19H,4-7,9,11-13H2,1-3H3/t16-,17+,18+,19+/m1/s1
InChIKeyHGOPVCDEXWMCAR-XWSJACJDSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.43
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-methylpyridazin-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-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164690545) is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-methylpyridazin-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-methylpyridazin-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-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2C(=O)CCC[C@@H]32)nn1.
What is the InChIKey of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is HGOPVCDEXWMCAR-XWSJACJDSA-N. The full InChI is InChI=1S/C21H32N4O/c1-14(2)7-9-19-17-11-16(18-5-4-6-21(26)25(18)19)12-24(13-17)20-10-8-15(3)22-23-20/h8,10,14,16-19H,4-7,9,11-13H2,1-3H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 356.51 g/mol, XLogP of 3.43, 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-methylbutyl)-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164690545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).