7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione

C31H33N3O3 — CID 3410555

IUPAC7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
SMILESCc1ccc2oc3cc(NCCCN4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1
InChIInChI=1S/C31H33N3O3/c1-19-10-11-24-22(16-19)33-28-25(37-24)17-23(32-13-7-15-34-14-6-12-31(2,3)18-34)26-27(28)30(36)21-9-5-4-8-20(21)29(26)35/h4-5,8-11,16-17,32-33H,6-7,12-15,18H2,1-3H3
InChIKeyNBCSBAYIBNSAKD-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.17
Rot. Bonds5

About 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione

7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione (PubChem CID 3410555) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione.

Molecular Properties

Compound Name7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
PubChem CID3410555
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
SMILESCc1ccc2oc3cc(NCCCN4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1
InChIInChI=1S/C31H33N3O3/c1-19-10-11-24-22(16-19)33-28-25(37-24)17-23(32-13-7-15-34-14-6-12-31(2,3)18-34)26-27(28)30(36)21-9-5-4-8-20(21)29(26)35/h4-5,8-11,16-17,32-33H,6-7,12-15,18H2,1-3H3
InChIKeyNBCSBAYIBNSAKD-UHFFFAOYSA-N
XLogP6.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.17
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-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The IUPAC name of 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione (CID 3410555) is 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione.
What is the SMILES notation for 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The canonical SMILES for 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione is Cc1ccc2oc3cc(NCCCN4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1.
What is the InChIKey of 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The InChIKey is NBCSBAYIBNSAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-19-10-11-24-22(16-19)33-28-25(37-24)17-23(32-13-7-15-34-14-6-12-31(2,3)18-34)26-27(28)30(36)21-9-5-4-8-20(21)29(26)35/h4-5,8-11,16-17,32-33H,6-7,12-15,18H2,1-3H3.
What are the key properties of 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione has a molecular weight of 495.62 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione is sourced from PubChem (CID 3410555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).