tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C26H32N6O4 — CID 68646954

IUPACtert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](Cc3ccc(C#N)cc3)N(C(=O)O)C(C)(C)C)CC1)C2
InChIInChI=1S/C26H32N6O4/c1-17-28-15-21-16-30(24(34)31(17)21)20-9-11-29(12-10-20)23(33)22(32(25(35)36)26(2,3)4)13-18-5-7-19(14-27)8-6-18/h5-8,15,20,22H,9-13,16H2,1-4H3,(H,35,36)/t22-/m1/s1
InChIKeyNBRLJXSVRRBUGR-JOCHJYFZSA-N
MW492.58 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid

tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68646954) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID68646954
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Nametert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](Cc3ccc(C#N)cc3)N(C(=O)O)C(C)(C)C)CC1)C2
InChIInChI=1S/C26H32N6O4/c1-17-28-15-21-16-30(24(34)31(17)21)20-9-11-29(12-10-20)23(33)22(32(25(35)36)26(2,3)4)13-18-5-7-19(14-27)8-6-18/h5-8,15,20,22H,9-13,16H2,1-4H3,(H,35,36)/t22-/m1/s1
InChIKeyNBRLJXSVRRBUGR-JOCHJYFZSA-N
XLogP3.23
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

1-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[4-(iodomethyl)phenyl]urea
CID 89363932
tert-butyl N-ethyl-N-[1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 68646928
tert-butyl N-[(2R)-4-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 91005830
1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
CID 89363858
1-(4-chlorophenyl)-3-[(1R)-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]urea;1-(4-chlorophenyl)-3-[(1S)-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]urea
CID 159427910
tert-butyl-[(2R)-3,3-dimethyl-1-[4-(3-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 68646875
1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea
CID 58858026
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 175827194
6-[1-[2-(6-chloronaphthalen-2-yl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
CID 66854212
phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123894347
4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 18642332
1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
CID 58858008

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 68646954) is tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid is Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](Cc3ccc(C#N)cc3)N(C(=O)O)C(C)(C)C)CC1)C2.
What is the InChIKey of tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is NBRLJXSVRRBUGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-17-28-15-21-16-30(24(34)31(17)21)20-9-11-29(12-10-20)23(33)22(32(25(35)36)26(2,3)4)13-18-5-7-19(14-27)8-6-18/h5-8,15,20,22H,9-13,16H2,1-4H3,(H,35,36)/t22-/m1/s1.
What are the key properties of tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 492.58 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68646954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).