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

C21H26N4O2 — CID 42592301

IUPAC(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4cc(C)[nH]n4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C21H26N4O2/c1-14-9-18(23-22-14)19-11-16-13-24(12-15-5-3-6-17(10-15)27-2)20(26)21(16)7-4-8-25(19)21/h3,5-6,9-10,16,19H,4,7-8,11-13H2,1-2H3,(H,22,23)/t16-,19-,21-/m0/s1
InChIKeySYFUFTASGUHGQB-LRQRDZAKSA-N
MW366.47 g/mol
LogP2.66
Rot. Bonds4

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

(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42592301) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42592301
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4cc(C)[nH]n4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C21H26N4O2/c1-14-9-18(23-22-14)19-11-16-13-24(12-15-5-3-6-17(10-15)27-2)20(26)21(16)7-4-8-25(19)21/h3,5-6,9-10,16,19H,4,7-8,11-13H2,1-2H3,(H,22,23)/t16-,19-,21-/m0/s1
InChIKeySYFUFTASGUHGQB-LRQRDZAKSA-N
XLogP2.66
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25364257
(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-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42392152
(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25377306
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42285970
(1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42345880
(1S,5S,7S)-7-(2,3-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
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
(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-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42401647

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42592301) is (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cccc(CN2C[C@@H]3C[C@@H](c4cc(C)[nH]n4)N4CCC[C@@]34C2=O)c1.
What is the InChIKey of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is SYFUFTASGUHGQB-LRQRDZAKSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14-9-18(23-22-14)19-11-16-13-24(12-15-5-3-6-17(10-15)27-2)20(26)21(16)7-4-8-25(19)21/h3,5-6,9-10,16,19H,4,7-8,11-13H2,1-2H3,(H,22,23)/t16-,19-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42592301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).