(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

C23H33N3O3 — CID 163310373

IUPAC(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
SMILESCc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2C(=O)CCC[C@@H]32)cc(=O)[nH]1
InChIInChI=1S/C23H33N3O3/c1-14(2)7-8-20-18-10-17(19-5-4-6-22(28)26(19)20)12-25(13-18)23(29)16-9-15(3)24-21(27)11-16/h9,11,14,17-20H,4-8,10,12-13H2,1-3H3,(H,24,27)/t17-,18+,19+,20+/m1/s1
InChIKeyRHXDUSIHHBGQHB-FYQPLNBISA-N
MW399.54 g/mol
LogP2.96
Rot. Bonds4

About (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

(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 (PubChem CID 163310373) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163310373
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(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
SMILESCc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2C(=O)CCC[C@@H]32)cc(=O)[nH]1
InChIInChI=1S/C23H33N3O3/c1-14(2)7-8-20-18-10-17(19-5-4-6-22(28)26(19)20)12-25(13-18)23(29)16-9-15(3)24-21(27)11-16/h9,11,14,17-20H,4-8,10,12-13H2,1-3H3,(H,24,27)/t17-,18+,19+,20+/m1/s1
InChIKeyRHXDUSIHHBGQHB-FYQPLNBISA-N
XLogP2.96
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 166598185
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
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)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692103
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1H-indole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169421107
(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163305838
(1R,2S,8S,9S)-11-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163315532
(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
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(3-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688616
(1R,2S,8S,9S)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382
N-[[(1R,2S,8R,9S)-11-[4-(aminomethyl)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169420034
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2C(=O)CCC[C@@H]32)cc(=O)[nH]1.
What is the InChIKey of (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?
The InChIKey is RHXDUSIHHBGQHB-FYQPLNBISA-N. The full InChI is InChI=1S/C23H33N3O3/c1-14(2)7-8-20-18-10-17(19-5-4-6-22(28)26(19)20)12-25(13-18)23(29)16-9-15(3)24-21(27)11-16/h9,11,14,17-20H,4-8,10,12-13H2,1-3H3,(H,24,27)/t17-,18+,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163310373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).