2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid

C20H20N6O4 — CID 168603275

IUPAC2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
SMILESCOc1c(C)c(C(=O)c2ccc(/N=C(\N)N=C(N)N)c(C(=O)O)c2)n2ccccc12
InChIInChI=1S/C20H20N6O4/c1-10-15(26-8-4-3-5-14(26)17(10)30-2)16(27)11-6-7-13(12(9-11)18(28)29)24-20(23)25-19(21)22/h3-9H,1-2H3,(H,28,29)(H6,21,22,23,24,25)
InChIKeyXNPCJKUHLRPDPL-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.41
Rot. Bonds5

About 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid

2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid (PubChem CID 168603275) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
PubChem CID168603275
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
SMILESCOc1c(C)c(C(=O)c2ccc(/N=C(\N)N=C(N)N)c(C(=O)O)c2)n2ccccc12
InChIInChI=1S/C20H20N6O4/c1-10-15(26-8-4-3-5-14(26)17(10)30-2)16(27)11-6-7-13(12(9-11)18(28)29)24-20(23)25-19(21)22/h3-9H,1-2H3,(H,28,29)(H6,21,22,23,24,25)
InChIKeyXNPCJKUHLRPDPL-UHFFFAOYSA-N
XLogP1.41
TPSA170.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
CID 66653263
6-(1-methoxy-2-methylindolizine-3-carbonyl)-1-methylquinolin-4-one
CID 141434341
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
CID 168633349
2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid
CID 11785380
2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261266
3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
CID 151503394
ethyl N-methoxy-N-[4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]carbamate
CID 87544866
2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
CID 168521711
methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
CID 66653176
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261268
3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid
CID 174680935

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid?
The IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid (CID 168603275) is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid.
What is the SMILES notation for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid?
The canonical SMILES for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid is COc1c(C)c(C(=O)c2ccc(/N=C(\N)N=C(N)N)c(C(=O)O)c2)n2ccccc12.
What is the InChIKey of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid?
The InChIKey is XNPCJKUHLRPDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-10-15(26-8-4-3-5-14(26)17(10)30-2)16(27)11-6-7-13(12(9-11)18(28)29)24-20(23)25-19(21)22/h3-9H,1-2H3,(H,28,29)(H6,21,22,23,24,25).
What are the key properties of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid?
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid has a molecular weight of 408.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid is sourced from PubChem (CID 168603275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).