N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide

C22H28N6O4 — CID 144959414

IUPACN-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
SMILES[H]/N=N/N=C(N)NC(=O)c1cn2c(cc1=O)-c1c(C)cc(OCCOC)cc1CC2C(C)C
InChIInChI=1S/C22H28N6O4/c1-12(2)17-9-14-8-15(32-6-5-31-4)7-13(3)20(14)18-10-19(29)16(11-28(17)18)21(30)25-22(23)26-27-24/h7-8,10-12,17H,5-6,9H2,1-4H3,(H4,23,24,25,26,30)
InChIKeyMTZSFCMPKCXGGQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.59
Rot. Bonds7

About N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide

N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide (PubChem CID 144959414) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide.

Molecular Properties

Compound NameN-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
PubChem CID144959414
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC NameN-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
SMILES[H]/N=N/N=C(N)NC(=O)c1cn2c(cc1=O)-c1c(C)cc(OCCOC)cc1CC2C(C)C
InChIInChI=1S/C22H28N6O4/c1-12(2)17-9-14-8-15(32-6-5-31-4)7-13(3)20(14)18-10-19(29)16(11-28(17)18)21(30)25-22(23)26-27-24/h7-8,10-12,17H,5-6,9H2,1-4H3,(H4,23,24,25,26,30)
InChIKeyMTZSFCMPKCXGGQ-UHFFFAOYSA-N
XLogP2.59
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

11-chloro-9-(2-hydroxyethoxy)-N,2-dioxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285411
(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium
CID 144959402
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874
ethyl 5-hydroxy-12-oxo-8-propan-2-yl-2,3,7,8-tetrahydro-1H-chromeno[5,6-a]quinolizine-11-carboxylate
CID 162350248
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
N'-acetyl-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carbohydrazide
CID 139581886
(7R)-3-(3-methoxypropoxy)-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462332
(6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462206
(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134425727
9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 150609901

Frequently Asked Questions

What is the IUPAC name of N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide?
The IUPAC name of N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide (CID 144959414) is N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide.
What is the SMILES notation for N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide?
The canonical SMILES for N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide is [H]/N=N/N=C(N)NC(=O)c1cn2c(cc1=O)-c1c(C)cc(OCCOC)cc1CC2C(C)C.
What is the InChIKey of N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide?
The InChIKey is MTZSFCMPKCXGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-12(2)17-9-14-8-15(32-6-5-31-4)7-13(3)20(14)18-10-19(29)16(11-28(17)18)21(30)25-22(23)26-27-24/h7-8,10-12,17H,5-6,9H2,1-4H3,(H4,23,24,25,26,30).
What are the key properties of N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide?
N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-diazenylcarbamimidoyl)-9-(2-methoxyethoxy)-11-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide is sourced from PubChem (CID 144959414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).