[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

C22H28N4O2 — CID 133115018

IUPAC[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2C[C@H](c3cccc(O)c3)[C@H]3[C@@H]2C2CCN3CC2)cn1
InChIInChI=1S/C22H28N4O2/c1-14(2)26-12-17(11-23-26)22(28)25-13-19(16-4-3-5-18(27)10-16)21-20(25)15-6-8-24(21)9-7-15/h3-5,10-12,14-15,19-21,27H,6-9,13H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyFDUHBDRCOZJIIF-HKBOAZHASA-N
MW380.49 g/mol
LogP2.87
Rot. Bonds3

About [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 133115018) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID133115018
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2C[C@H](c3cccc(O)c3)[C@H]3[C@@H]2C2CCN3CC2)cn1
InChIInChI=1S/C22H28N4O2/c1-14(2)26-12-17(11-23-26)22(28)25-13-19(16-4-3-5-18(27)10-16)21-20(25)15-6-8-24(21)9-7-15/h3-5,10-12,14-15,19-21,27H,6-9,13H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyFDUHBDRCOZJIIF-HKBOAZHASA-N
XLogP2.87
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 72843876
3-[(2S,3S,6S)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133113548
3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 72928311
(1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72924902
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56893424
[4-(3-hydroxyphenyl)piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70774589
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methoxy-3-methylphenyl)methanone
CID 72839059
(2,6-dimethylpyrimidin-4-yl)-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133114345
(3-fluoro-4-methoxyphenyl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72858563
5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one
CID 56883086
5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 72892513
1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one
CID 56890571

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 133115018) is [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1cc(C(=O)N2C[C@H](c3cccc(O)c3)[C@H]3[C@@H]2C2CCN3CC2)cn1.
What is the InChIKey of [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is FDUHBDRCOZJIIF-HKBOAZHASA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14(2)26-12-17(11-23-26)22(28)25-13-19(16-4-3-5-18(27)10-16)21-20(25)15-6-8-24(21)9-7-15/h3-5,10-12,14-15,19-21,27H,6-9,13H2,1-2H3/t19-,20+,21+/m1/s1.
What are the key properties of [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 380.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 133115018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).