3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one

C29H29N3O — CID 17037064

IUPAC3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)C12Cc1ccccc1N1CCC(Cc3ccccc3)CC12
InChIInChI=1S/C29H29N3O/c1-21-29(28(33)32(30-21)25-13-6-3-7-14-25)20-24-12-8-9-15-26(24)31-17-16-23(19-27(29)31)18-22-10-4-2-5-11-22/h2-15,23,27H,16-20H2,1H3
InChIKeyXSQHHQMZTNHFGM-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.48
Rot. Bonds3

About 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one

3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one (PubChem CID 17037064) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
PubChem CID17037064
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)C12Cc1ccccc1N1CCC(Cc3ccccc3)CC12
InChIInChI=1S/C29H29N3O/c1-21-29(28(33)32(30-21)25-13-6-3-7-14-25)20-24-12-8-9-15-26(24)31-17-16-23(19-27(29)31)18-22-10-4-2-5-11-22/h2-15,23,27H,16-20H2,1H3
InChIKeyXSQHHQMZTNHFGM-UHFFFAOYSA-N
XLogP5.48
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-9-chloro-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037072
(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-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate
CID 17037151
(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
(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
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
(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823727
(4aR,5R)-3-(2-hydroxyethyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124805705
3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037066
(4aR,5S)-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823715
ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 92823738
5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037088

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The IUPAC name of 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one (CID 17037064) is 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one.
What is the SMILES notation for 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The canonical SMILES for 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is CC1=NN(c2ccccc2)C(=O)C12Cc1ccccc1N1CCC(Cc3ccccc3)CC12.
What is the InChIKey of 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The InChIKey is XSQHHQMZTNHFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c1-21-29(28(33)32(30-21)25-13-6-3-7-14-25)20-24-12-8-9-15-26(24)31-17-16-23(19-27(29)31)18-22-10-4-2-5-11-22/h2-15,23,27H,16-20H2,1H3.
What are the key properties of 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one has a molecular weight of 435.57 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 17037064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).