8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C29H36F3N4O3+ — CID 67422019

IUPAC8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCC[N+]1(c1ccc(N2CCC3(CCN(C(=O)c4ccoc4)CC3)C2=O)c(C(F)(F)F)c1)[C@H]1CCNC1
InChIInChI=1S/C29H36F3N4O3/c1-20-3-2-15-36(20,23-6-11-33-18-23)22-4-5-25(24(17-22)29(30,31)32)35-14-10-28(27(35)38)8-12-34(13-9-28)26(37)21-7-16-39-19-21/h4-5,7,16-17,19-20,23,33H,2-3,6,8-15,18H2,1H3/q+1/t20-,23-,36?/m0/s1
InChIKeyUCHMVSBEPFBBHU-ZIXMDHNHSA-N
MW545.63 g/mol
LogP4.81
Rot. Bonds4

About 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67422019) has the molecular formula C29H36F3N4O3+ and a molecular weight of 545.63 g/mol. Its IUPAC name is 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67422019
Molecular FormulaC29H36F3N4O3+
Molecular Weight545.63 g/mol
Exact Mass545.27
IUPAC Name8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCC[N+]1(c1ccc(N2CCC3(CCN(C(=O)c4ccoc4)CC3)C2=O)c(C(F)(F)F)c1)[C@H]1CCNC1
InChIInChI=1S/C29H36F3N4O3/c1-20-3-2-15-36(20,23-6-11-33-18-23)22-4-5-25(24(17-22)29(30,31)32)35-14-10-28(27(35)38)8-12-34(13-9-28)26(37)21-7-16-39-19-21/h4-5,7,16-17,19-20,23,33H,2-3,6,8-15,18H2,1H3/q+1/t20-,23-,36?/m0/s1
InChIKeyUCHMVSBEPFBBHU-ZIXMDHNHSA-N
XLogP4.81
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67422019) is 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCC[N+]1(c1ccc(N2CCC3(CCN(C(=O)c4ccoc4)CC3)C2=O)c(C(F)(F)F)c1)[C@H]1CCNC1.
What is the InChIKey of 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is UCHMVSBEPFBBHU-ZIXMDHNHSA-N. The full InChI is InChI=1S/C29H36F3N4O3/c1-20-3-2-15-36(20,23-6-11-33-18-23)22-4-5-25(24(17-22)29(30,31)32)35-14-10-28(27(35)38)8-12-34(13-9-28)26(37)21-7-16-39-19-21/h4-5,7,16-17,19-20,23,33H,2-3,6,8-15,18H2,1H3/q+1/t20-,23-,36?/m0/s1.
What are the key properties of 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 545.63 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-3-carbonyl)-2-[4-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67422019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).