7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione

C35H35N3O3 — CID 5195927

IUPAC7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
SMILESCN(CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12)Cc1ccccc1
InChIInChI=1S/C35H35N3O3/c1-35(2,3)23-15-16-26-28(19-23)41-29-20-27(36-17-10-18-38(4)21-22-11-6-5-7-12-22)30-31(32(29)37-26)34(40)25-14-9-8-13-24(25)33(30)39/h5-9,11-16,19-20,36-37H,10,17-18,21H2,1-4H3
InChIKeyDPKKZTPXANSIMJ-UHFFFAOYSA-N
MW545.68 g/mol
LogP7.17
Rot. Bonds7

About 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione

7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione (PubChem CID 5195927) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione.

Molecular Properties

Compound Name7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
PubChem CID5195927
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC Name7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
SMILESCN(CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12)Cc1ccccc1
InChIInChI=1S/C35H35N3O3/c1-35(2,3)23-15-16-26-28(19-23)41-29-20-27(36-17-10-18-38(4)21-22-11-6-5-7-12-22)30-31(32(29)37-26)34(40)25-14-9-8-13-24(25)33(30)39/h5-9,11-16,19-20,36-37H,10,17-18,21H2,1-4H3
InChIKeyDPKKZTPXANSIMJ-UHFFFAOYSA-N
XLogP7.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The IUPAC name of 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione (CID 5195927) is 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione.
What is the SMILES notation for 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The canonical SMILES for 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione is CN(CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12)Cc1ccccc1.
What is the InChIKey of 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The InChIKey is DPKKZTPXANSIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-35(2,3)23-15-16-26-28(19-23)41-29-20-27(36-17-10-18-38(4)21-22-11-6-5-7-12-22)30-31(32(29)37-26)34(40)25-14-9-8-13-24(25)33(30)39/h5-9,11-16,19-20,36-37H,10,17-18,21H2,1-4H3.
What are the key properties of 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione has a molecular weight of 545.68 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione is sourced from PubChem (CID 5195927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).