2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol

C27H31N3O2 — CID 54139717

IUPAC2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
SMILESCn1c(O)c2c(c1O)C1(CCN([C@@H]3CCCc4ccccc43)CC1)N(c1ccccc1)C2
InChIInChI=1S/C27H31N3O2/c1-28-25(31)22-18-30(20-10-3-2-4-11-20)27(24(22)26(28)32)14-16-29(17-15-27)23-13-7-9-19-8-5-6-12-21(19)23/h2-6,8,10-12,23,31-32H,7,9,13-18H2,1H3/t23-/m1/s1
InChIKeyOAFUAVATRPMRLV-HSZRJFAPSA-N
MW429.56 g/mol
LogP4.83
Rot. Bonds2

About 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol

2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol (PubChem CID 54139717) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol.

Molecular Properties

Compound Name2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
PubChem CID54139717
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
SMILESCn1c(O)c2c(c1O)C1(CCN([C@@H]3CCCc4ccccc43)CC1)N(c1ccccc1)C2
InChIInChI=1S/C27H31N3O2/c1-28-25(31)22-18-30(20-10-3-2-4-11-20)27(24(22)26(28)32)14-16-29(17-15-27)23-13-7-9-19-8-5-6-12-21(19)23/h2-6,8,10-12,23,31-32H,7,9,13-18H2,1H3/t23-/m1/s1
InChIKeyOAFUAVATRPMRLV-HSZRJFAPSA-N
XLogP4.83
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(2-Fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol
CID 91525659
(7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol
CID 90967646
3'-methyl-5-phenyl-1'-[(1R)-1-phenylethyl]spiro[2,6-dihydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
CID 53852175
2,5-Dibenzyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
CID 53974913
2-methyl-5-phenyl-1'-[(1R)-1-phenylethyl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
CID 54144327
5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[2,6-dihydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
CID 54185766
5-ethyl-2-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-4,6-diol
CID 54294949
1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
CID 54447381
2-[3-[4-(3,4-Dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90716586
2-benzyl-5-[(1R)-1-phenylethyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
CID 90777921
2-Benzyl-5-phenyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
CID 90825798
(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91213137

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol?
The IUPAC name of 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol (CID 54139717) is 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol.
What is the SMILES notation for 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol?
The canonical SMILES for 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol is Cn1c(O)c2c(c1O)C1(CCN([C@@H]3CCCc4ccccc43)CC1)N(c1ccccc1)C2.
What is the InChIKey of 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol?
The InChIKey is OAFUAVATRPMRLV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-28-25(31)22-18-30(20-10-3-2-4-11-20)27(24(22)26(28)32)14-16-29(17-15-27)23-13-7-9-19-8-5-6-12-21(19)23/h2-6,8,10-12,23,31-32H,7,9,13-18H2,1H3/t23-/m1/s1.
What are the key properties of 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol?
2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol has a molecular weight of 429.56 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol is sourced from PubChem (CID 54139717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).