(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O6 — CID 155862681

IUPAC(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2C[C@@H](C)[C@@]3(CCN(CCN(C)C)C3=O)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.2C2HF3O2/c1-14-11-20(12-16-6-5-15(2)23-16)13-18(14)7-8-21(17(18)22)10-9-19(3)4;2*3-2(4,5)1(6)7/h5-6,14H,7-13H2,1-4H3;2*(H,6,7)/t14-,18-;;/m1../s1
InChIKeyKWLTXUSNAHGWAA-ROIBWGDASA-N
MW547.49 g/mol
LogP3.09
Rot. Bonds5

About (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862681) has the molecular formula C22H31F6N3O6 and a molecular weight of 547.49 g/mol. Its IUPAC name is (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862681
Molecular FormulaC22H31F6N3O6
Molecular Weight547.49 g/mol
Exact Mass547.21
IUPAC Name(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2C[C@@H](C)[C@@]3(CCN(CCN(C)C)C3=O)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.2C2HF3O2/c1-14-11-20(12-16-6-5-15(2)23-16)13-18(14)7-8-21(17(18)22)10-9-19(3)4;2*3-2(4,5)1(6)7/h5-6,14H,7-13H2,1-4H3;2*(H,6,7)/t14-,18-;;/m1../s1
InChIKeyKWLTXUSNAHGWAA-ROIBWGDASA-N
XLogP3.09
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N,N-dimethyl-2-[(5S,9S)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155844888
3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836487
2-[2-(dimethylamino)ethyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97370180
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321
N,N-dimethyl-2-[(9S)-9-methyl-1-oxo-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848487
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839763
(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392310
13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155837714
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(3aS,6aS)-N,N,2-trimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155841005
2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155853444

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155862681) is (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@@H](C)[C@@]3(CCN(CCN(C)C)C3=O)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KWLTXUSNAHGWAA-ROIBWGDASA-N. The full InChI is InChI=1S/C18H29N3O2.2C2HF3O2/c1-14-11-20(12-16-6-5-15(2)23-16)13-18(14)7-8-21(17(18)22)10-9-19(3)4;2*3-2(4,5)1(6)7/h5-6,14H,7-13H2,1-4H3;2*(H,6,7)/t14-,18-;;/m1../s1.
What are the key properties of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).