methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C13H18N6O2 — CID 168601999

IUPACmethyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCCc2cc(/N=C(\N)N=C(N)N)ccc21
InChIInChI=1S/C13H18N6O2/c1-21-13(20)19-6-2-3-8-7-9(4-5-10(8)19)17-12(16)18-11(14)15/h4-5,7H,2-3,6H2,1H3,(H6,14,15,16,17,18)
InChIKeyLROWBNZGUQTLNS-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.43
Rot. Bonds1

About methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 168601999) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID168601999
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Namemethyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCCc2cc(/N=C(\N)N=C(N)N)ccc21
InChIInChI=1S/C13H18N6O2/c1-21-13(20)19-6-2-3-8-7-9(4-5-10(8)19)17-12(16)18-11(14)15/h4-5,7H,2-3,6H2,1H3,(H6,14,15,16,17,18)
InChIKeyLROWBNZGUQTLNS-UHFFFAOYSA-N
XLogP0.43
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168605461
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
methyl 5-fluoro-2,3-dihydroindole-1-carboxylate
CID 110713972
methyl 6-[(2,3,4-trimethoxybenzoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 16766254
methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18557412
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
CID 168605433
methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 98078342
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
6-amino-N-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 28785718
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
CID 114337121

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 168601999) is methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1CCCc2cc(/N=C(\N)N=C(N)N)ccc21.
What is the InChIKey of methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is LROWBNZGUQTLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-21-13(20)19-6-2-3-8-7-9(4-5-10(8)19)17-12(16)18-11(14)15/h4-5,7H,2-3,6H2,1H3,(H6,14,15,16,17,18).
What are the key properties of methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 290.33 g/mol, XLogP of 0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 168601999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).