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

C21H28N4O2 — CID 42158205

IUPAC(1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4cnn(C(C)C)c4)N4CCC[C@@]34C2=O)o1
InChIInChI=1S/C21H28N4O2/c1-14(2)25-11-16(10-22-25)19-9-17-12-23(13-18-6-5-15(3)27-18)20(26)21(17)7-4-8-24(19)21/h5-6,10-11,14,17,19H,4,7-9,12-13H2,1-3H3/t17-,19-,21-/m0/s1
InChIKeyWFCOCHIHRGYCAU-CUWPLCDZSA-N
MW368.48 g/mol
LogP3.30
Rot. Bonds4

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

(1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42158205) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42158205
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4cnn(C(C)C)c4)N4CCC[C@@]34C2=O)o1
InChIInChI=1S/C21H28N4O2/c1-14(2)25-11-16(10-22-25)19-9-17-12-23(13-18-6-5-15(3)27-18)20(26)21(17)7-4-8-24(19)21/h5-6,10-11,14,17,19H,4,7-9,12-13H2,1-3H3/t17-,19-,21-/m0/s1
InChIKeyWFCOCHIHRGYCAU-CUWPLCDZSA-N
XLogP3.30
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42158205) is (1S,5S,7S)-3-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccc(CN2C[C@@H]3C[C@@H](c4cnn(C(C)C)c4)N4CCC[C@@]34C2=O)o1.
What is the InChIKey of (1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is WFCOCHIHRGYCAU-CUWPLCDZSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(2)25-11-16(10-22-25)19-9-17-12-23(13-18-6-5-15(3)27-18)20(26)21(17)7-4-8-24(19)21/h5-6,10-11,14,17,19H,4,7-9,12-13H2,1-3H3/t17-,19-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 368.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).