(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H29N5O2S — CID 171909546

IUPAC(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCSCC2)N2C(=O)CCC[C@@H]32)nn1
InChIInChI=1S/C21H29N5O2S/c1-14-5-6-18(23-22-14)25-12-15-11-16(13-25)20(21(28)24-7-9-29-10-8-24)26-17(15)3-2-4-19(26)27/h5-6,15-17,20H,2-4,7-13H2,1H3/t15-,16+,17+,20-/m1/s1
InChIKeyOAOLQOJFDQSOQG-NHAYFPRASA-N
MW415.56 g/mol
LogP1.57
Rot. Bonds2

About (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171909546) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171909546
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCSCC2)N2C(=O)CCC[C@@H]32)nn1
InChIInChI=1S/C21H29N5O2S/c1-14-5-6-18(23-22-14)25-12-15-11-16(13-25)20(21(28)24-7-9-29-10-8-24)26-17(15)3-2-4-19(26)27/h5-6,15-17,20H,2-4,7-13H2,1H3/t15-,16+,17+,20-/m1/s1
InChIKeyOAOLQOJFDQSOQG-NHAYFPRASA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-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,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171909546) is (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCSCC2)N2C(=O)CCC[C@@H]32)nn1.
What is the InChIKey of (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is OAOLQOJFDQSOQG-NHAYFPRASA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14-5-6-18(23-22-14)25-12-15-11-16(13-25)20(21(28)24-7-9-29-10-8-24)26-17(15)3-2-4-19(26)27/h5-6,15-17,20H,2-4,7-13H2,1H3/t15-,16+,17+,20-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 415.56 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171909546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).