(3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one

C30H28F3N3O — CID 124810689

IUPAC(3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12
InChIInChI=1S/C30H28F3N3O/c1-20-29(28(37)36(34-20)25-10-6-3-7-11-25)19-23-18-24(30(31,32)33)12-13-26(23)35-15-14-22(17-27(29)35)16-21-8-4-2-5-9-21/h2-13,18,22,27H,14-17,19H2,1H3/t22-,27-,29+/m0/s1
InChIKeyUFYLBFAAUYBRLZ-DETITRACSA-N
MW503.57 g/mol
LogP6.50
Rot. Bonds3

About (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one

(3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one (PubChem CID 124810689) has the molecular formula C30H28F3N3O and a molecular weight of 503.57 g/mol. Its IUPAC name is (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name(3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
PubChem CID124810689
Molecular FormulaC30H28F3N3O
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name(3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12
InChIInChI=1S/C30H28F3N3O/c1-20-29(28(37)36(34-20)25-10-6-3-7-11-25)19-23-18-24(30(31,32)33)12-13-26(23)35-15-14-22(17-27(29)35)16-21-8-4-2-5-9-21/h2-13,18,22,27H,14-17,19H2,1H3/t22-,27-,29+/m0/s1
InChIKeyUFYLBFAAUYBRLZ-DETITRACSA-N
XLogP6.50
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037064
5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037088
3-benzyl-9-chloro-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037072
(3R,4aS,5S)-3-benzyl-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124808452
(4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124806017
(3S,4aR,5S)-3-benzyl-9-chloro-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124528210
ethyl 4-[(3R,4aR,5S)-3-benzyl-8-bromo-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 98204443
ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate
CID 17037151
(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124807766
(4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124810713
2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037147
(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 98204463

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The IUPAC name of (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one (CID 124810689) is (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one.
What is the SMILES notation for (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The canonical SMILES for (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is CC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12.
What is the InChIKey of (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The InChIKey is UFYLBFAAUYBRLZ-DETITRACSA-N. The full InChI is InChI=1S/C30H28F3N3O/c1-20-29(28(37)36(34-20)25-10-6-3-7-11-25)19-23-18-24(30(31,32)33)12-13-26(23)35-15-14-22(17-27(29)35)16-21-8-4-2-5-9-21/h2-13,18,22,27H,14-17,19H2,1H3/t22-,27-,29+/m0/s1.
What are the key properties of (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
(3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one has a molecular weight of 503.57 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 124810689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).