(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

C29H27BrClN3O — CID 124808452

IUPAC(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
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12
InChIInChI=1S/C29H27BrClN3O/c1-19-29(28(35)34(32-19)25-10-8-24(31)9-11-25)18-22-17-23(30)7-12-26(22)33-14-13-21(16-27(29)33)15-20-5-3-2-4-6-20/h2-12,17,21,27H,13-16,18H2,1H3/t21-,27-,29+/m0/s1
InChIKeyLSXBBHUSFATCBI-DGYBNRFQSA-N
MW548.91 g/mol
LogP6.90
Rot. Bonds3

About (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

(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 (PubChem CID 124808452) has the molecular formula C29H27BrClN3O and a molecular weight of 548.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124808452
Molecular FormulaC29H27BrClN3O
Molecular Weight548.91 g/mol
Exact Mass547.10
IUPAC Name(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
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12
InChIInChI=1S/C29H27BrClN3O/c1-19-29(28(35)34(32-19)25-10-8-24(31)9-11-25)18-22-17-23(30)7-12-26(22)33-14-13-21(16-27(29)33)15-20-5-3-2-4-6-20/h2-12,17,21,27H,13-16,18H2,1H3/t21-,27-,29+/m0/s1
InChIKeyLSXBBHUSFATCBI-DGYBNRFQSA-N
XLogP6.90
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.91
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
3-benzyl-9-chloro-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037072
3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037064
(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
(4aS,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124806036
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
(4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124528217
(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)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 100818378
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is LSXBBHUSFATCBI-DGYBNRFQSA-N. The full InChI is InChI=1S/C29H27BrClN3O/c1-19-29(28(35)34(32-19)25-10-8-24(31)9-11-25)18-22-17-23(30)7-12-26(22)33-14-13-21(16-27(29)33)15-20-5-3-2-4-6-20/h2-12,17,21,27H,13-16,18H2,1H3/t21-,27-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.91 g/mol, XLogP of 6.90, 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-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 124808452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).