N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide

C21H20N4O3 — CID 10134122

IUPACN-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide
SMILESCOc1cccc2c1ccc1nc3cccc(C(=O)NCC(O)CN)c3nc12
InChIInChI=1S/C21H20N4O3/c1-28-18-7-3-4-14-13(18)8-9-17-19(14)25-20-15(5-2-6-16(20)24-17)21(27)23-11-12(26)10-22/h2-9,12,26H,10-11,22H2,1H3,(H,23,27)
InChIKeyNCOZPIYSIMQETN-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.99
Rot. Bonds5

About N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide

N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide (PubChem CID 10134122) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide
PubChem CID10134122
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide
SMILESCOc1cccc2c1ccc1nc3cccc(C(=O)NCC(O)CN)c3nc12
InChIInChI=1S/C21H20N4O3/c1-28-18-7-3-4-14-13(18)8-9-17-19(14)25-20-15(5-2-6-16(20)24-17)21(27)23-11-12(26)10-22/h2-9,12,26H,10-11,22H2,1H3,(H,23,27)
InChIKeyNCOZPIYSIMQETN-UHFFFAOYSA-N
XLogP1.99
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide?
The IUPAC name of N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide (CID 10134122) is N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide.
What is the SMILES notation for N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide?
The canonical SMILES for N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide is COc1cccc2c1ccc1nc3cccc(C(=O)NCC(O)CN)c3nc12.
What is the InChIKey of N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide?
The InChIKey is NCOZPIYSIMQETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-28-18-7-3-4-14-13(18)8-9-17-19(14)25-20-15(5-2-6-16(20)24-17)21(27)23-11-12(26)10-22/h2-9,12,26H,10-11,22H2,1H3,(H,23,27).
What are the key properties of N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide?
N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxypropyl)-4-methoxybenzo[a]phenazine-11-carboxamide is sourced from PubChem (CID 10134122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).