(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H28N6O3 — CID 163312845

IUPAC(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(-n4cnnn4)cc3O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H28N6O3/c1-2-4-18-14-9-15(19-5-3-6-21(30)28(18)19)12-26(11-14)22(31)17-8-7-16(10-20(17)29)27-13-23-24-25-27/h7-8,10,13-15,18-19,29H,2-6,9,11-12H2,1H3/t14-,15+,18-,19-/m0/s1
InChIKeyGQBKZLRDPJENJH-QXGSTGNESA-N
MW424.51 g/mol
LogP2.01
Rot. Bonds4

About (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163312845) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163312845
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(-n4cnnn4)cc3O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H28N6O3/c1-2-4-18-14-9-15(19-5-3-6-21(30)28(18)19)12-26(11-14)22(31)17-8-7-16(10-20(17)29)27-13-23-24-25-27/h7-8,10,13-15,18-19,29H,2-6,9,11-12H2,1H3/t14-,15+,18-,19-/m0/s1
InChIKeyGQBKZLRDPJENJH-QXGSTGNESA-N
XLogP2.01
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(4-fluoro-2-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412847
(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598772
(1R,8S,9S)-8-propyl-11-[4-(tetrazol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163307666
[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-[2-hydroxy-4-(tetrazol-1-yl)phenyl]methanone
CID 70738101
(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164699284
[(3S)-3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-hydroxy-4-(tetrazol-1-yl)phenyl]methanone
CID 95729380
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
2-hydroxy-4-(tetrazol-1-yl)benzoic acid
CID 855909
(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
[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589606
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
[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone
CID 91797211

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163312845) is (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(-n4cnnn4)cc3O)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is GQBKZLRDPJENJH-QXGSTGNESA-N. The full InChI is InChI=1S/C22H28N6O3/c1-2-4-18-14-9-15(19-5-3-6-21(30)28(18)19)12-26(11-14)22(31)17-8-7-16(10-20(17)29)27-13-23-24-25-27/h7-8,10,13-15,18-19,29H,2-6,9,11-12H2,1H3/t14-,15+,18-,19-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 424.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163312845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).