(2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one

C27H32N4O — CID 71263087

IUPAC(2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one
SMILESCc1cccc(N2C(=O)n3cc(C(C)C)nc3[C@]23CCN(Cc2ccccc2)[C@@H](C)C3)c1
InChIInChI=1S/C27H32N4O/c1-19(2)24-18-30-25(28-24)27(31(26(30)32)23-12-8-9-20(3)15-23)13-14-29(21(4)16-27)17-22-10-6-5-7-11-22/h5-12,15,18-19,21H,13-14,16-17H2,1-4H3/t21-,27+/m0/s1
InChIKeyWHDNLLGJGONALY-KDYSTLNUSA-N
MW428.58 g/mol
LogP5.68
Rot. Bonds4

About (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one

(2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one (PubChem CID 71263087) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one.

Molecular Properties

Compound Name(2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one
PubChem CID71263087
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name(2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one
SMILESCc1cccc(N2C(=O)n3cc(C(C)C)nc3[C@]23CCN(Cc2ccccc2)[C@@H](C)C3)c1
InChIInChI=1S/C27H32N4O/c1-19(2)24-18-30-25(28-24)27(31(26(30)32)23-12-8-9-20(3)15-23)13-14-29(21(4)16-27)17-22-10-6-5-7-11-22/h5-12,15,18-19,21H,13-14,16-17H2,1-4H3/t21-,27+/m0/s1
InChIKeyWHDNLLGJGONALY-KDYSTLNUSA-N
XLogP5.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one?
The IUPAC name of (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one (CID 71263087) is (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one.
What is the SMILES notation for (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one?
The canonical SMILES for (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one is Cc1cccc(N2C(=O)n3cc(C(C)C)nc3[C@]23CCN(Cc2ccccc2)[C@@H](C)C3)c1.
What is the InChIKey of (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one?
The InChIKey is WHDNLLGJGONALY-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H32N4O/c1-19(2)24-18-30-25(28-24)27(31(26(30)32)23-12-8-9-20(3)15-23)13-14-29(21(4)16-27)17-22-10-6-5-7-11-22/h5-12,15,18-19,21H,13-14,16-17H2,1-4H3/t21-,27+/m0/s1.
What are the key properties of (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one?
(2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one has a molecular weight of 428.58 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-1'-benzyl-2'-methyl-6-(3-methylphenyl)-2-propan-2-ylspiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one is sourced from PubChem (CID 71263087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).