(1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H26N4O2 — CID 125434478

IUPAC(1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1c(C(=O)N2C[C@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N2C3)cnn1-c1ccccc1
InChIInChI=1S/C22H26N4O2/c1-15-19(11-23-26(15)18-6-3-2-4-7-18)22(28)24-12-16-10-17(14-24)20-8-5-9-21(27)25(20)13-16/h2-4,6-7,11,16-17,20H,5,8-10,12-14H2,1H3/t16-,17+,20+/m1/s1
InChIKeyILYNJBAHKMOSIH-UWVAXJGDSA-N
MW378.48 g/mol
LogP2.65
Rot. Bonds2

About (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 125434478) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID125434478
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1c(C(=O)N2C[C@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N2C3)cnn1-c1ccccc1
InChIInChI=1S/C22H26N4O2/c1-15-19(11-23-26(15)18-6-3-2-4-7-18)22(28)24-12-16-10-17(14-24)20-8-5-9-21(27)25(20)13-16/h2-4,6-7,11,16-17,20H,5,8-10,12-14H2,1H3/t16-,17+,20+/m1/s1
InChIKeyILYNJBAHKMOSIH-UWVAXJGDSA-N
XLogP2.65
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171154216
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013778
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195034
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56865216
(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
(2S)-11-(1-phenyltetrazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153223
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804201
(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194935

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 125434478) is (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1c(C(=O)N2C[C@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N2C3)cnn1-c1ccccc1.
What is the InChIKey of (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ILYNJBAHKMOSIH-UWVAXJGDSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-19(11-23-26(15)18-6-3-2-4-7-18)22(28)24-12-16-10-17(14-24)20-8-5-9-21(27)25(20)13-16/h2-4,6-7,11,16-17,20H,5,8-10,12-14H2,1H3/t16-,17+,20+/m1/s1.
What are the key properties of (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 378.48 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 125434478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).