(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

C23H30N4O2 — CID 26328144

IUPAC(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
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4cnn(C(C)C)c4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C23H30N4O2/c1-16(2)27-14-18(12-24-27)21-11-19-15-25(13-17-6-4-7-20(10-17)29-3)22(28)23(19)8-5-9-26(21)23/h4,6-7,10,12,14,16,19,21H,5,8-9,11,13,15H2,1-3H3/t19-,21-,23-/m0/s1
InChIKeyJIVFWEZTDDSLGB-RRPUWOKSSA-N
MW394.52 g/mol
LogP3.41
Rot. Bonds5

About (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

(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 (PubChem CID 26328144) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26328144
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(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
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4cnn(C(C)C)c4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C23H30N4O2/c1-16(2)27-14-18(12-24-27)21-11-19-15-25(13-17-6-4-7-20(10-17)29-3)22(28)23(19)8-5-9-26(21)23/h4,6-7,10,12,14,16,19,21H,5,8-9,11,13,15H2,1-3H3/t19-,21-,23-/m0/s1
InChIKeyJIVFWEZTDDSLGB-RRPUWOKSSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25364257
(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
(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-(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)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42345880
(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-(2,3-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25454627
(1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42512114
(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)-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-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CN2C[C@@H]3C[C@@H](c4cnn(C(C)C)c4)N4CCC[C@@]34C2=O)c1.
What is the InChIKey of (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?
The InChIKey is JIVFWEZTDDSLGB-RRPUWOKSSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16(2)27-14-18(12-24-27)21-11-19-15-25(13-17-6-4-7-20(10-17)29-3)22(28)23(19)8-5-9-26(21)23/h4,6-7,10,12,14,16,19,21H,5,8-9,11,13,15H2,1-3H3/t19-,21-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.52 g/mol, XLogP of 3.41, 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)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 26328144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).