(1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H30N4O3 — CID 154821498

IUPAC(1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCCc1c(C)nn(CC(=O)N2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)c1C
InChIInChI=1S/C20H30N4O3/c1-6-15-13(4)21-23(14(15)5)10-19(26)22-8-7-20-17(22)9-18(25)24(20)16(11-27-20)12(2)3/h12,16-17H,6-11H2,1-5H3/t16-,17+,20-/m0/s1
InChIKeyWOMCYONVZVQYKY-QKLQHJQFSA-N
MW374.49 g/mol
LogP1.65
Rot. Bonds4

About (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154821498) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154821498
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCCc1c(C)nn(CC(=O)N2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)c1C
InChIInChI=1S/C20H30N4O3/c1-6-15-13(4)21-23(14(15)5)10-19(26)22-8-7-20-17(22)9-18(25)24(20)16(11-27-20)12(2)3/h12,16-17H,6-11H2,1-5H3/t16-,17+,20-/m0/s1
InChIKeyWOMCYONVZVQYKY-QKLQHJQFSA-N
XLogP1.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

(1S,4R,8R)-9-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155496738
(1S,4R,8R)-9-[2-(4-fluorophenyl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155503567
(1S,4R,8R)-9-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819216
(1S,4R,8R)-9-(naphthalene-1-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493026
(1S,4R,8R)-9-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819952
(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500745
(1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821127
(1S,4R,8R)-9-(4-chloro-3-methylbenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822644
(1S,4R,8R)-9-(1-methyl-5-phenylpyrazole-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821829
(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821626
(1S,4R,8R)-9-(1-methyl-6-oxopyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816544
(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823475

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154821498) is (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CCc1c(C)nn(CC(=O)N2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)c1C.
What is the InChIKey of (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is WOMCYONVZVQYKY-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-6-15-13(4)21-23(14(15)5)10-19(26)22-8-7-20-17(22)9-18(25)24(20)16(11-27-20)12(2)3/h12,16-17H,6-11H2,1-5H3/t16-,17+,20-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 374.49 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154821498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).