1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 155869854

IUPAC1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C(=O)CCC12CCCN(C(=O)c1cc[nH]c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-20(2)12-13-22-16(23)4-7-18(22)6-3-10-21(11-8-18)17(24)15-5-9-19-14-15;3-2(4,5)1(6)7/h5,9,14,19H,3-4,6-8,10-13H2,1-2H3;(H,6,7)
InChIKeyQRCIHUNALQQSPL-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.20
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155869854) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155869854
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C(=O)CCC12CCCN(C(=O)c1cc[nH]c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-20(2)12-13-22-16(23)4-7-18(22)6-3-10-21(11-8-18)17(24)15-5-9-19-14-15;3-2(4,5)1(6)7/h5,9,14,19H,3-4,6-8,10-13H2,1-2H3;(H,6,7)
InChIKeyQRCIHUNALQQSPL-UHFFFAOYSA-N
XLogP2.20
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(dimethylamino)ethyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1H-pyrrol-3-yl)methanone
CID 131687181
1-[2-(dimethylamino)ethyl]-9-(1H-pyrazole-5-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131688792
(5S)-1-[2-(dimethylamino)ethyl]-9-(2-methoxyacetyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97393906
1-[(4-methoxyphenyl)methyl]-8-(1H-pyrrole-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131684831
1-[2-(dimethylamino)ethyl]-8-[2-[methyl(propan-2-yl)amino]acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 131684632
1-[2-(dimethylamino)ethyl]-8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
CID 131684386
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
(5S)-1-(2-methoxyethyl)-9-(pyrazine-2-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97484871
9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155841882
1-benzyl-8-(4-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 42371262
1-[(6-methyl-2-pyridinyl)methyl]-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742482
(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867549

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155869854) is 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is CN(C)CCN1C(=O)CCC12CCCN(C(=O)c1cc[nH]c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QRCIHUNALQQSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-20(2)12-13-22-16(23)4-7-18(22)6-3-10-21(11-8-18)17(24)15-5-9-19-14-15;3-2(4,5)1(6)7/h5,9,14,19H,3-4,6-8,10-13H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-9-(1H-pyrrole-3-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).