(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium

C22H30ClN6O4+ — CID 144959402

IUPAC(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)N/C(N)=[NH+]/NN)cn1C(C(C)C)C2
InChIInChI=1S/C22H29ClN6O4/c1-12(2)17-7-13-8-20(33-6-4-5-32-3)16(23)9-14(13)18-10-19(30)15(11-29(17)18)21(31)26-22(24)27-28-25/h8-12,17,28H,4-7,25H2,1-3H3,(H3,24,26,27,31)/p+1
InChIKeyFSECKITZUXNWFS-UHFFFAOYSA-O
MW477.97 g/mol
LogP-0.16
Rot. Bonds8

About (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium

(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium (PubChem CID 144959402) has the molecular formula C22H30ClN6O4+ and a molecular weight of 477.97 g/mol. Its IUPAC name is (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium.

Molecular Properties

Compound Name(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium
PubChem CID144959402
Molecular FormulaC22H30ClN6O4+
Molecular Weight477.97 g/mol
Exact Mass477.20
IUPAC Name(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)N/C(N)=[NH+]/NN)cn1C(C(C)C)C2
InChIInChI=1S/C22H29ClN6O4/c1-12(2)17-7-13-8-20(33-6-4-5-32-3)16(23)9-14(13)18-10-19(30)15(11-29(17)18)21(31)26-22(24)27-28-25/h8-12,17,28H,4-7,25H2,1-3H3,(H3,24,26,27,31)/p+1
InChIKeyFSECKITZUXNWFS-UHFFFAOYSA-O
XLogP-0.16
TPSA147.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium with MolForge

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Related Compounds

ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
ethyl 10-chloro-9-(2-hydroxyethoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118284998
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874
10-(1-hydroxycyclopropyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672366
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
2-chloro-3-(3-methoxypropoxy)-5-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 134223952
10-(2-amino-1,3-thiazol-4-yl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672498
ethyl 10-chloro-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134223825
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
(6R)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158351498

Frequently Asked Questions

What is the IUPAC name of (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium?
The IUPAC name of (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) is (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium.
What is the SMILES notation for (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium?
The canonical SMILES for (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)N/C(N)=[NH+]/NN)cn1C(C(C)C)C2.
What is the InChIKey of (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium?
The InChIKey is FSECKITZUXNWFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29ClN6O4/c1-12(2)17-7-13-8-20(33-6-4-5-32-3)16(23)9-14(13)18-10-19(30)15(11-29(17)18)21(31)26-22(24)27-28-25/h8-12,17,28H,4-7,25H2,1-3H3,(H3,24,26,27,31)/p+1.
What are the key properties of (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium?
(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium has a molecular weight of 477.97 g/mol, XLogP of -0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium is sourced from PubChem (CID 144959402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).