2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide

C26H36N6O4 — CID 58445829

IUPAC2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide
SMILESCc1c2oc3c(C)ccc(CN(C)CCCNC=O)c3nc-2c(C(=O)NCCCN(C)C)c(N)c1=O
InChIInChI=1S/C26H36N6O4/c1-16-8-9-18(14-32(5)13-6-10-28-15-33)21-24(16)36-25-17(2)23(34)20(27)19(22(25)30-21)26(35)29-11-7-12-31(3)4/h8-9,15H,6-7,10-14,27H2,1-5H3,(H,28,33)(H,29,35)
InChIKeyWJXPEWNHUKPMIA-UHFFFAOYSA-N
MW496.61 g/mol
LogP1.74
Rot. Bonds12

About 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide

2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide (PubChem CID 58445829) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide
PubChem CID58445829
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide
SMILESCc1c2oc3c(C)ccc(CN(C)CCCNC=O)c3nc-2c(C(=O)NCCCN(C)C)c(N)c1=O
InChIInChI=1S/C26H36N6O4/c1-16-8-9-18(14-32(5)13-6-10-28-15-33)21-24(16)36-25-17(2)23(34)20(27)19(22(25)30-21)26(35)29-11-7-12-31(3)4/h8-9,15H,6-7,10-14,27H2,1-5H3,(H,28,33)(H,29,35)
InChIKeyWJXPEWNHUKPMIA-UHFFFAOYSA-N
XLogP1.74
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide?
The IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide (CID 58445829) is 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide.
What is the SMILES notation for 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide?
The canonical SMILES for 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide is Cc1c2oc3c(C)ccc(CN(C)CCCNC=O)c3nc-2c(C(=O)NCCCN(C)C)c(N)c1=O.
What is the InChIKey of 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide?
The InChIKey is WJXPEWNHUKPMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-16-8-9-18(14-32(5)13-6-10-28-15-33)21-24(16)36-25-17(2)23(34)20(27)19(22(25)30-21)26(35)29-11-7-12-31(3)4/h8-9,15H,6-7,10-14,27H2,1-5H3,(H,28,33)(H,29,35).
What are the key properties of 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide?
2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 1.74, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(dimethylamino)propyl]-9-[[3-formamidopropyl(methyl)amino]methyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxamide is sourced from PubChem (CID 58445829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).