2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide

C29H40N4O3 — CID 19056766

IUPAC2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCN1CCOCC1)C2C1CC=CCC1
InChIInChI=1S/C29H40N4O3/c1-29(2)18-23-27(25(34)19-29)28(21-8-4-3-5-9-21)33(24-11-7-6-10-22(24)31-23)20-26(35)30-12-13-32-14-16-36-17-15-32/h3-4,6-7,10-11,21,28,31H,5,8-9,12-20H2,1-2H3,(H,30,35)
InChIKeyXDPXUQXQERPSPS-UHFFFAOYSA-N
MW492.66 g/mol
LogP3.73
Rot. Bonds6

About 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide

2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 19056766) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID19056766
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCN1CCOCC1)C2C1CC=CCC1
InChIInChI=1S/C29H40N4O3/c1-29(2)18-23-27(25(34)19-29)28(21-8-4-3-5-9-21)33(24-11-7-6-10-22(24)31-23)20-26(35)30-12-13-32-14-16-36-17-15-32/h3-4,6-7,10-11,21,28,31H,5,8-9,12-20H2,1-2H3,(H,30,35)
InChIKeyXDPXUQXQERPSPS-UHFFFAOYSA-N
XLogP3.73
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Related Compounds

2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-phenylethyl)acetamide
CID 19056756
2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 19056745
methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 19056887
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
phenyl 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]acetate
CID 41457522
2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19055777
N-[2-(1H-indol-3-yl)ethyl]-2-[(6S)-6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090316
2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 19055061
2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 19055118
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 26182010
N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19056658
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 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 19056766) is 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCN1CCOCC1)C2C1CC=CCC1.
What is the InChIKey of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is XDPXUQXQERPSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-29(2)18-23-27(25(34)19-29)28(21-8-4-3-5-9-21)33(24-11-7-6-10-22(24)31-23)20-26(35)30-12-13-32-14-16-36-17-15-32/h3-4,6-7,10-11,21,28,31H,5,8-9,12-20H2,1-2H3,(H,30,35).
What are the key properties of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide?
2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 492.66 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 19056766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).