tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

C26H37N5O4 — CID 66931918

IUPACtert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C
InChIInChI=1S/C26H37N5O4/c1-25(2,3)20(23(33)27-7)29-22(32)19-18-16-30(24(34)35-26(4,5)6)14-11-15-31(18)21(28-19)17-12-9-8-10-13-17/h8-10,12-13,20H,11,14-16H2,1-7H3,(H,27,33)(H,29,32)
InChIKeyPASPSNRSXYBTEY-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (PubChem CID 66931918) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
PubChem CID66931918
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Nametert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C
InChIInChI=1S/C26H37N5O4/c1-25(2,3)20(23(33)27-7)29-22(32)19-18-16-30(24(34)35-26(4,5)6)14-11-15-31(18)21(28-19)17-12-9-8-10-13-17/h8-10,12-13,20H,11,14-16H2,1-7H3,(H,27,33)(H,29,32)
InChIKeyPASPSNRSXYBTEY-UHFFFAOYSA-N
XLogP3.58
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate
CID 66660185
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2,2-dimethylpropyl)-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 66931901
tert-butyl 1-[[(2R)-1-methoxy-2,3,3-trimethyl-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 163694109
N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane
CID 161473929
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-[(1-methylpyrrol-2-yl)methyl]-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 66932216
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-pyrazin-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 66932322
tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 149223624
7-(6-chloropyrazin-2-yl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 76571549
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 25128655
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-nitrophenyl)sulfonyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 66931726
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7-(2-methylpropyl)-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1-carboxamide
CID 66660410
4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid
CID 68920798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (CID 66931918) is tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is CNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C.
What is the InChIKey of tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The InChIKey is PASPSNRSXYBTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-25(2,3)20(23(33)27-7)29-22(32)19-18-16-30(24(34)35-26(4,5)6)14-11-15-31(18)21(28-19)17-12-9-8-10-13-17/h8-10,12-13,20H,11,14-16H2,1-7H3,(H,27,33)(H,29,32).
What are the key properties of tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 66931918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).