methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate

C46H64N6O7 — CID 123804123

IUPACmethanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate
SMILESCO.COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C.COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)C
InChIInChI=1S/C23H31N3O3.C22H29N3O3.CH4O/c1-23(2,3)17(22(28)29-5)14-19(27)20-18-15-25(4)12-9-13-26(18)21(24-20)16-10-7-6-8-11-16;1-22(2,3)16(21(27)28-4)13-18(26)19-17-14-23-11-8-12-25(17)20(24-19)15-9-6-5-7-10-15;1-2/h6-8,10-11,17H,9,12-15H2,1-5H3;5-7,9-10,16,23H,8,11-14H2,1-4H3;2H,1H3/t17-;16-;/m11./s1
InChIKeyYXZWBZPSOGPWIB-PEZCWJMCSA-N
MW813.05 g/mol
LogP6.85
Rot. Bonds10

About methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate

methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate (PubChem CID 123804123) has the molecular formula C46H64N6O7 and a molecular weight of 813.05 g/mol. Its IUPAC name is methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate.

Molecular Properties

Compound Namemethanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate
PubChem CID123804123
Molecular FormulaC46H64N6O7
Molecular Weight813.05 g/mol
Exact Mass812.48
IUPAC Namemethanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate
SMILESCO.COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C.COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)C
InChIInChI=1S/C23H31N3O3.C22H29N3O3.CH4O/c1-23(2,3)17(22(28)29-5)14-19(27)20-18-15-25(4)12-9-13-26(18)21(24-20)16-10-7-6-8-11-16;1-22(2,3)16(21(27)28-4)13-18(26)19-17-14-23-11-8-12-25(17)20(24-19)15-9-6-5-7-10-15;1-2/h6-8,10-11,17H,9,12-15H2,1-5H3;5-7,9-10,16,23H,8,11-14H2,1-4H3;2H,1H3/t17-;16-;/m11./s1
InChIKeyYXZWBZPSOGPWIB-PEZCWJMCSA-N
XLogP6.85
TPSA157.88 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoate
CID 58054141
tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate
CID 58054191
methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanoate
CID 58054299
(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid
CID 58135549
(2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide
CID 58135551
(2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide
CID 58135592
methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate
CID 58135607
methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate
CID 58135615
tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 58135635
tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 58135699
tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 58135739
tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide
CID 123776304

Frequently Asked Questions

What is the IUPAC name of methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate?
The IUPAC name of methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate (CID 123804123) is methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate.
What is the SMILES notation for methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate?
The canonical SMILES for methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate is CO.COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C.COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)C.
What is the InChIKey of methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate?
The InChIKey is YXZWBZPSOGPWIB-PEZCWJMCSA-N. The full InChI is InChI=1S/C23H31N3O3.C22H29N3O3.CH4O/c1-23(2,3)17(22(28)29-5)14-19(27)20-18-15-25(4)12-9-13-26(18)21(24-20)16-10-7-6-8-11-16;1-22(2,3)16(21(27)28-4)13-18(26)19-17-14-23-11-8-12-25(17)20(24-19)15-9-6-5-7-10-15;1-2/h6-8,10-11,17H,9,12-15H2,1-5H3;5-7,9-10,16,23H,8,11-14H2,1-4H3;2H,1H3/t17-;16-;/m11./s1.
What are the key properties of methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate?
methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate has a molecular weight of 813.05 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate is sourced from PubChem (CID 123804123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).