3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione

C33H37N3O4 — CID 3771103

IUPAC3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione
SMILESCC1CN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC(C)O1
InChIInChI=1S/C33H37N3O4/c1-19-17-36(18-20(2)39-19)14-8-13-34-25-16-27-30(35-24-12-11-21(33(3,4)5)15-26(24)40-27)29-28(25)31(37)22-9-6-7-10-23(22)32(29)38/h6-7,9-12,15-16,19-20,34-35H,8,13-14,17-18H2,1-5H3
InChIKeyZPTUJUIJPSRSCZ-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.15
Rot. Bonds5

About 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione

3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione (PubChem CID 3771103) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione.

Molecular Properties

Compound Name3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione
PubChem CID3771103
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione
SMILESCC1CN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC(C)O1
InChIInChI=1S/C33H37N3O4/c1-19-17-36(18-20(2)39-19)14-8-13-34-25-16-27-30(35-24-12-11-21(33(3,4)5)15-26(24)40-27)29-28(25)31(37)22-9-6-7-10-23(22)32(29)38/h6-7,9-12,15-16,19-20,34-35H,8,13-14,17-18H2,1-5H3
InChIKeyZPTUJUIJPSRSCZ-UHFFFAOYSA-N
XLogP6.15
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The IUPAC name of 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione (CID 3771103) is 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione.
What is the SMILES notation for 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The canonical SMILES for 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione is CC1CN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC(C)O1.
What is the InChIKey of 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The InChIKey is ZPTUJUIJPSRSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-19-17-36(18-20(2)39-19)14-8-13-34-25-16-27-30(35-24-12-11-21(33(3,4)5)15-26(24)40-27)29-28(25)31(37)22-9-6-7-10-23(22)32(29)38/h6-7,9-12,15-16,19-20,34-35H,8,13-14,17-18H2,1-5H3.
What are the key properties of 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione has a molecular weight of 539.68 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione is sourced from PubChem (CID 3771103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).