9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O5S — CID 155836414

IUPAC9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cccc1CN1CCC2(CC1)CN(Cc1cccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3OS.2C2HF3O2/c1-20-8-2-4-17(20)14-21-9-6-19(7-10-21)16-22(11-12-23-19)15-18-5-3-13-24-18;2*3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;2*(H,6,7)
InChIKeyIYHGZQUXKDBONM-UHFFFAOYSA-N
MW573.56 g/mol
LogP4.22
Rot. Bonds4

About 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836414) has the molecular formula C23H29F6N3O5S and a molecular weight of 573.56 g/mol. Its IUPAC name is 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836414
Molecular FormulaC23H29F6N3O5S
Molecular Weight573.56 g/mol
Exact Mass573.17
IUPAC Name9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cccc1CN1CCC2(CC1)CN(Cc1cccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3OS.2C2HF3O2/c1-20-8-2-4-17(20)14-21-9-6-19(7-10-21)16-22(11-12-23-19)15-18-5-3-13-24-18;2*3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;2*(H,6,7)
InChIKeyIYHGZQUXKDBONM-UHFFFAOYSA-N
XLogP4.22
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

9-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118746991
4-Pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 118746169
4-(5-Methylthiophen-2-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 118746293
11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746430
8-Pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746652
8-Pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746915
11-Pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746917
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747067
N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747069
8-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747138
2-[[3-(Methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747158
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747229

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155836414) is 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1cccc1CN1CCC2(CC1)CN(Cc1cccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IYHGZQUXKDBONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.2C2HF3O2/c1-20-8-2-4-17(20)14-21-9-6-19(7-10-21)16-22(11-12-23-19)15-18-5-3-13-24-18;2*3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;2*(H,6,7).
What are the key properties of 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.56 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).