phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate

C19H16ClN5O3 — CID 57061325

IUPACphenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate
SMILESNC(N)=Nc1ncc(Cl)c2ccc(C(=O)NCC(=O)Oc3ccccc3)cc12
InChIInChI=1S/C19H16ClN5O3/c20-15-9-23-17(25-19(21)22)14-8-11(6-7-13(14)15)18(27)24-10-16(26)28-12-4-2-1-3-5-12/h1-9H,10H2,(H,24,27)(H4,21,22,23,25)
InChIKeyHQFGBYPZRJLDJK-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.13
Rot. Bonds5

About phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate

phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate (PubChem CID 57061325) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate.

Molecular Properties

Compound Namephenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate
PubChem CID57061325
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Namephenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate
SMILESNC(N)=Nc1ncc(Cl)c2ccc(C(=O)NCC(=O)Oc3ccccc3)cc12
InChIInChI=1S/C19H16ClN5O3/c20-15-9-23-17(25-19(21)22)14-8-11(6-7-13(14)15)18(27)24-10-16(26)28-12-4-2-1-3-5-12/h1-9H,10H2,(H,24,27)(H4,21,22,23,25)
InChIKeyHQFGBYPZRJLDJK-UHFFFAOYSA-N
XLogP2.13
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate?
The IUPAC name of phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate (CID 57061325) is phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate.
What is the SMILES notation for phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate?
The canonical SMILES for phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate is NC(N)=Nc1ncc(Cl)c2ccc(C(=O)NCC(=O)Oc3ccccc3)cc12.
What is the InChIKey of phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate?
The InChIKey is HQFGBYPZRJLDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c20-15-9-23-17(25-19(21)22)14-8-11(6-7-13(14)15)18(27)24-10-16(26)28-12-4-2-1-3-5-12/h1-9H,10H2,(H,24,27)(H4,21,22,23,25).
What are the key properties of phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate?
phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate has a molecular weight of 397.82 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate is sourced from PubChem (CID 57061325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).