(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium

C22H31N2O2+ — CID 7304608

IUPAC(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@@H](C1CCCCC1)[NH2+]C2
InChIInChI=1S/C22H30N2O2/c1-3-25-20-13-17-15-23-22(16-9-6-5-7-10-16)18-11-8-12-24(18)19(17)14-21(20)26-4-2/h8,11-14,16,22-23H,3-7,9-10,15H2,1-2H3/p+1/t22-/m1/s1
InChIKeyDATWQWIQCMIEAA-JOCHJYFZSA-O
MW355.50 g/mol
LogP3.97
Rot. Bonds5

About (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium

(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium (PubChem CID 7304608) has the molecular formula C22H31N2O2+ and a molecular weight of 355.50 g/mol. Its IUPAC name is (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium.

Molecular Properties

Compound Name(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
PubChem CID7304608
Molecular FormulaC22H31N2O2+
Molecular Weight355.50 g/mol
Exact Mass355.24
IUPAC Name(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@@H](C1CCCCC1)[NH2+]C2
InChIInChI=1S/C22H30N2O2/c1-3-25-20-13-17-15-23-22(16-9-6-5-7-10-16)18-11-8-12-24(18)19(17)14-21(20)26-4-2/h8,11-14,16,22-23H,3-7,9-10,15H2,1-2H3/p+1/t22-/m1/s1
InChIKeyDATWQWIQCMIEAA-JOCHJYFZSA-O
XLogP3.97
TPSA40.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium with MolForge

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Related Compounds

(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125398
(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125387
3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one
CID 7124644
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263304
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263709
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352447
8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352361
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
CID 24747992
2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride
CID 24748002
(9S,15R)-4-ethoxy-1-azatricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 166876906
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The IUPAC name of (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium (CID 7304608) is (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium.
What is the SMILES notation for (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The canonical SMILES for (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium is CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](C1CCCCC1)[NH2+]C2.
What is the InChIKey of (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The InChIKey is DATWQWIQCMIEAA-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H30N2O2/c1-3-25-20-13-17-15-23-22(16-9-6-5-7-10-16)18-11-8-12-24(18)19(17)14-21(20)26-4-2/h8,11-14,16,22-23H,3-7,9-10,15H2,1-2H3/p+1/t22-/m1/s1.
What are the key properties of (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium has a molecular weight of 355.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium is sourced from PubChem (CID 7304608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).