N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C29H33N5O3 — CID 16645883

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C29H33N5O3/c1-29(2)14-22-27(24(35)15-29)28(20-8-4-7-11-25(20)37-3)34(23-10-6-5-9-21(23)33-22)17-26(36)31-13-12-19-16-30-18-32-19/h4-11,16,18,28,33H,12-15,17H2,1-3H3,(H,30,32)(H,31,36)
InChIKeyQUYNUFCCMOEDBD-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.39
Rot. Bonds7

About N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 16645883) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID16645883
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C29H33N5O3/c1-29(2)14-22-27(24(35)15-29)28(20-8-4-7-11-25(20)37-3)34(23-10-6-5-9-21(23)33-22)17-26(36)31-13-12-19-16-30-18-32-19/h4-11,16,18,28,33H,12-15,17H2,1-3H3,(H,30,32)(H,31,36)
InChIKeyQUYNUFCCMOEDBD-UHFFFAOYSA-N
XLogP4.39
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide with MolForge

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Related Compounds

2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 19055516
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 41032236
N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 17171521
2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 27210674
N-cyclohexyl-2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090345
2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19055292
2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 19055387
N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055463
2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 19055285
phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41090082
2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 19056127
2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 19056082

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 16645883) is N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1cnc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is QUYNUFCCMOEDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-29(2)14-22-27(24(35)15-29)28(20-8-4-7-11-25(20)37-3)34(23-10-6-5-9-21(23)33-22)17-26(36)31-13-12-19-16-30-18-32-19/h4-11,16,18,28,33H,12-15,17H2,1-3H3,(H,30,32)(H,31,36).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 499.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 16645883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).