(1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H31N3O2S — CID 164692103

IUPAC(1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3nc(CO)cs3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H31N3O2S/c1-13(2)6-7-18-15-8-14(17-4-3-5-19(25)23(17)18)9-22(10-15)20-21-16(11-24)12-26-20/h12-15,17-18,24H,3-11H2,1-2H3/t14-,15+,17+,18+/m1/s1
InChIKeyLNLAYKYTBXJAEQ-FZCLSBEQSA-N
MW377.55 g/mol
LogP3.28
Rot. Bonds5

About (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164692103) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164692103
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name(1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3nc(CO)cs3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H31N3O2S/c1-13(2)6-7-18-15-8-14(17-4-3-5-19(25)23(17)18)9-22(10-15)20-21-16(11-24)12-26-20/h12-15,17-18,24H,3-11H2,1-2H3/t14-,15+,17+,18+/m1/s1
InChIKeyLNLAYKYTBXJAEQ-FZCLSBEQSA-N
XLogP3.28
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8S,9S)-11-(3-methoxy-6-methyl-2-pyridinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692459
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602
1-[2-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 72883867
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163310373
formic acid;2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 166599429
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164699813
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163315999
(1R,2S,8S,9S)-11-(1,3-benzoxazol-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689966
N-[[(1R,2S,8R,9S)-11-(3-cyano-6-propan-2-yl-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169414547
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164695133
methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
CID 164695839

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164692103) is (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(c3nc(CO)cs3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is LNLAYKYTBXJAEQ-FZCLSBEQSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-13(2)6-7-18-15-8-14(17-4-3-5-19(25)23(17)18)9-22(10-15)20-21-16(11-24)12-26-20/h12-15,17-18,24H,3-11H2,1-2H3/t14-,15+,17+,18+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 377.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164692103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).