(1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C23H30N4O2 — CID 26319040

IUPAC(1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCCCn1ncc([C@@H]2C[C@H]3CN(c4cccc(OC)c4)C(=O)[C@]34CCCN24)c1C
InChIInChI=1S/C23H30N4O2/c1-4-10-27-16(2)20(14-24-27)21-12-17-15-25(18-7-5-8-19(13-18)29-3)22(28)23(17)9-6-11-26(21)23/h5,7-8,13-14,17,21H,4,6,9-12,15H2,1-3H3/t17-,21-,23-/m0/s1
InChIKeyWXWFGDKVHNJMGV-HYVJGQCMSA-N
MW394.52 g/mol
LogP3.55
Rot. Bonds5

About (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 26319040) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID26319040
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCCCn1ncc([C@@H]2C[C@H]3CN(c4cccc(OC)c4)C(=O)[C@]34CCCN24)c1C
InChIInChI=1S/C23H30N4O2/c1-4-10-27-16(2)20(14-24-27)21-12-17-15-25(18-7-5-8-19(13-18)29-3)22(28)23(17)9-6-11-26(21)23/h5,7-8,13-14,17,21H,4,6,9-12,15H2,1-3H3/t17-,21-,23-/m0/s1
InChIKeyWXWFGDKVHNJMGV-HYVJGQCMSA-N
XLogP3.55
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42392152
(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25312026
(1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25384417
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 26328144
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42592687
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25373278
1-(3-methoxyphenyl)-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-2-one
CID 70788872
(1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 29258970
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
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4-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1-propylpyrazole
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CID 25454627
(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42216185

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 26319040) is (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is CCCn1ncc([C@@H]2C[C@H]3CN(c4cccc(OC)c4)C(=O)[C@]34CCCN24)c1C.
What is the InChIKey of (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is WXWFGDKVHNJMGV-HYVJGQCMSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-10-27-16(2)20(14-24-27)21-12-17-15-25(18-7-5-8-19(13-18)29-3)22(28)23(17)9-6-11-26(21)23/h5,7-8,13-14,17,21H,4,6,9-12,15H2,1-3H3/t17-,21-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-(3-methoxyphenyl)-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 26319040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).