3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine

C22H27N3OS — CID 170982091

IUPAC3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine
SMILESCOc1ccc2c(c1)Sc1cc(N3C[C@H]4C[C@@H](C3)N4C(C)C)ccc1N2C
InChIInChI=1S/C22H27N3OS/c1-14(2)25-16-9-17(25)13-24(12-16)15-5-7-19-21(10-15)27-22-11-18(26-4)6-8-20(22)23(19)3/h5-8,10-11,14,16-17H,9,12-13H2,1-4H3/t16-,17+
InChIKeyVTAHZNUDYPXUGP-CALCHBBNSA-N
MW381.55 g/mol
LogP4.60
Rot. Bonds3

About 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine

3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine (PubChem CID 170982091) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine.

Molecular Properties

Compound Name3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine
PubChem CID170982091
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine
SMILESCOc1ccc2c(c1)Sc1cc(N3C[C@H]4C[C@@H](C3)N4C(C)C)ccc1N2C
InChIInChI=1S/C22H27N3OS/c1-14(2)25-16-9-17(25)13-24(12-16)15-5-7-19-21(10-15)27-22-11-18(26-4)6-8-20(22)23(19)3/h5-8,10-11,14,16-17H,9,12-13H2,1-4H3/t16-,17+
InChIKeyVTAHZNUDYPXUGP-CALCHBBNSA-N
XLogP4.60
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine?
The IUPAC name of 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine (CID 170982091) is 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine.
What is the SMILES notation for 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine?
The canonical SMILES for 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine is COc1ccc2c(c1)Sc1cc(N3C[C@H]4C[C@@H](C3)N4C(C)C)ccc1N2C.
What is the InChIKey of 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine?
The InChIKey is VTAHZNUDYPXUGP-CALCHBBNSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-14(2)25-16-9-17(25)13-24(12-16)15-5-7-19-21(10-15)27-22-11-18(26-4)6-8-20(22)23(19)3/h5-8,10-11,14,16-17H,9,12-13H2,1-4H3/t16-,17+.
What are the key properties of 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine?
3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine has a molecular weight of 381.55 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine is sourced from PubChem (CID 170982091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).