2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

About 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 155324576) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name	2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID	155324576
Molecular Formula	C32H35F3N6O2
Molecular Weight	592.67 g/mol
Exact Mass	592.28
IUPAC Name	2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
SMILES	[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCOCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H]
InChI	InChI=1S/C32H35F3N6O2/c1-39(20-37)28(38)14-31(12-22(13-31)15-36)23-3-2-4-24(11-23)41-17-26-25(29(41)42)9-21(10-27(26)32(33,34)35)16-40-7-8-43-19-30(18-40)5-6-30/h2-4,9-11,20,22,37-38H,5-8,12-14,16-19H2,1H3/b37-20+,38-28-
InChIKey	MYSNZNVINZWLFW-QANDLVFDSA-N
XLogP	5.56
TPSA	107.51 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The IUPAC name of 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 155324576) is 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

What is the SMILES notation for 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The canonical SMILES for 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCOCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H].

What is the InChIKey of 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is MYSNZNVINZWLFW-QANDLVFDSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-39(20-37)28(38)14-31(12-22(13-31)15-36)23-3-2-4-24(11-23)41-17-26-25(29(41)42)9-21(10-27(26)32(33,34)35)16-40-7-8-43-19-30(18-40)5-6-30/h2-4,9-11,20,22,37-38H,5-8,12-14,16-19H2,1H3/b37-20+,38-28-.

What are the key properties of 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 592.67 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 155324576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).