1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one

C26H33N3O2S — CID 170982133

IUPAC1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one
SMILESCc1c2nc3ccc(N4CCOC5(CCN(C(C)C)CC5)C4)cc3sc-2c(C)c(=O)c1C
InChIInChI=1S/C26H33N3O2S/c1-16(2)28-10-8-26(9-11-28)15-29(12-13-31-26)20-6-7-21-22(14-20)32-25-19(5)24(30)18(4)17(3)23(25)27-21/h6-7,14,16H,8-13,15H2,1-5H3
InChIKeyRLSUEZIWDJSNMO-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.77
Rot. Bonds2

About 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one

1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one (PubChem CID 170982133) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one.

Molecular Properties

Compound Name1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one
PubChem CID170982133
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one
SMILESCc1c2nc3ccc(N4CCOC5(CCN(C(C)C)CC5)C4)cc3sc-2c(C)c(=O)c1C
InChIInChI=1S/C26H33N3O2S/c1-16(2)28-10-8-26(9-11-28)15-29(12-13-31-26)20-6-7-21-22(14-20)32-25-19(5)24(30)18(4)17(3)23(25)27-21/h6-7,14,16H,8-13,15H2,1-5H3
InChIKeyRLSUEZIWDJSNMO-UHFFFAOYSA-N
XLogP4.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one?
The IUPAC name of 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one (CID 170982133) is 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one.
What is the SMILES notation for 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one?
The canonical SMILES for 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one is Cc1c2nc3ccc(N4CCOC5(CCN(C(C)C)CC5)C4)cc3sc-2c(C)c(=O)c1C.
What is the InChIKey of 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one?
The InChIKey is RLSUEZIWDJSNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-16(2)28-10-8-26(9-11-28)15-29(12-13-31-26)20-6-7-21-22(14-20)32-25-19(5)24(30)18(4)17(3)23(25)27-21/h6-7,14,16H,8-13,15H2,1-5H3.
What are the key properties of 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one?
1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one has a molecular weight of 451.64 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one is sourced from PubChem (CID 170982133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).