(2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile

C19H20N2O2 — CID 23257929

IUPAC(2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile
SMILESCC(=O)[C@@]12CC(C#N)(N3CCOCC3)[C@@H]1C=Cc1ccccc12
InChIInChI=1S/C19H20N2O2/c1-14(22)19-12-18(13-20,21-8-10-23-11-9-21)17(19)7-6-15-4-2-3-5-16(15)19/h2-7,17H,8-12H2,1H3/t17-,18?,19+/m0/s1
InChIKeyPVEVMSKMVJXNOB-LJJQOFDWSA-N
MW308.38 g/mol
LogP2.15
Rot. Bonds2

About (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile

(2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile (PubChem CID 23257929) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name(2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile
PubChem CID23257929
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile
SMILESCC(=O)[C@@]12CC(C#N)(N3CCOCC3)[C@@H]1C=Cc1ccccc12
InChIInChI=1S/C19H20N2O2/c1-14(22)19-12-18(13-20,21-8-10-23-11-9-21)17(19)7-6-15-4-2-3-5-16(15)19/h2-7,17H,8-12H2,1H3/t17-,18?,19+/m0/s1
InChIKeyPVEVMSKMVJXNOB-LJJQOFDWSA-N
XLogP2.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile?
The IUPAC name of (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile (CID 23257929) is (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile.
What is the SMILES notation for (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile?
The canonical SMILES for (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile is CC(=O)[C@@]12CC(C#N)(N3CCOCC3)[C@@H]1C=Cc1ccccc12.
What is the InChIKey of (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile?
The InChIKey is PVEVMSKMVJXNOB-LJJQOFDWSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14(22)19-12-18(13-20,21-8-10-23-11-9-21)17(19)7-6-15-4-2-3-5-16(15)19/h2-7,17H,8-12H2,1H3/t17-,18?,19+/m0/s1.
What are the key properties of (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile?
(2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,8bS)-8b-acetyl-2-morpholin-4-yl-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile is sourced from PubChem (CID 23257929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).