tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate

C24H28ClN5O2 — CID 18698204

IUPACtert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate
SMILESCc1ccccc1N(CC(=O)OC(C)(C)C)Cc1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C24H28ClN5O2/c1-15-7-5-6-8-20(15)30(14-21(31)32-24(2,3)4)13-16-9-10-17-18(11-16)22(29-23(26)27)28-12-19(17)25/h5-12H,13-14H2,1-4H3,(H4,26,27,28,29)
InChIKeyGRCUDEQMOIGLGA-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate

tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate (PubChem CID 18698204) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate
PubChem CID18698204
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Nametert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate
SMILESCc1ccccc1N(CC(=O)OC(C)(C)C)Cc1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C24H28ClN5O2/c1-15-7-5-6-8-20(15)30(14-21(31)32-24(2,3)4)13-16-9-10-17-18(11-16)22(29-23(26)27)28-12-19(17)25/h5-12H,13-14H2,1-4H3,(H4,26,27,28,29)
InChIKeyGRCUDEQMOIGLGA-UHFFFAOYSA-N
XLogP4.45
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate?
The IUPAC name of tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate (CID 18698204) is tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate?
The canonical SMILES for tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate is Cc1ccccc1N(CC(=O)OC(C)(C)C)Cc1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate?
The InChIKey is GRCUDEQMOIGLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-15-7-5-6-8-20(15)30(14-21(31)32-24(2,3)4)13-16-9-10-17-18(11-16)22(29-23(26)27)28-12-19(17)25/h5-12H,13-14H2,1-4H3,(H4,26,27,28,29).
What are the key properties of tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate?
tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate has a molecular weight of 453.97 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate is sourced from PubChem (CID 18698204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).