10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine

C32H29N9S — CID 171073449

IUPAC10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine
SMILESCN1C[C@H]2C[C@@H]1CN2CCN1c2ccc(-c3cnc4[nH]ncc4c3)cc2Sc2cc(-c3cnc4[nH]ncc4c3)ccc21
InChIInChI=1S/C32H29N9S/c1-39-17-26-12-25(39)18-40(26)6-7-41-27-4-2-19(21-8-23-15-35-37-31(23)33-13-21)10-29(27)42-30-11-20(3-5-28(30)41)22-9-24-16-36-38-32(24)34-14-22/h2-5,8-11,13-16,25-26H,6-7,12,17-18H2,1H3,(H,33,35,37)(H,34,36,38)/t25-,26-/m1/s1
InChIKeyPCQVDPYWJRBYAY-CLJLJLNGSA-N
MW571.71 g/mol
LogP5.55
Rot. Bonds5

About 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine

10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine (PubChem CID 171073449) has the molecular formula C32H29N9S and a molecular weight of 571.71 g/mol. Its IUPAC name is 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine.

Molecular Properties

Compound Name10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine
PubChem CID171073449
Molecular FormulaC32H29N9S
Molecular Weight571.71 g/mol
Exact Mass571.23
IUPAC Name10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine
SMILESCN1C[C@H]2C[C@@H]1CN2CCN1c2ccc(-c3cnc4[nH]ncc4c3)cc2Sc2cc(-c3cnc4[nH]ncc4c3)ccc21
InChIInChI=1S/C32H29N9S/c1-39-17-26-12-25(39)18-40(26)6-7-41-27-4-2-19(21-8-23-15-35-37-31(23)33-13-21)10-29(27)42-30-11-20(3-5-28(30)41)22-9-24-16-36-38-32(24)34-14-22/h2-5,8-11,13-16,25-26H,6-7,12,17-18H2,1H3,(H,33,35,37)(H,34,36,38)/t25-,26-/m1/s1
InChIKeyPCQVDPYWJRBYAY-CLJLJLNGSA-N
XLogP5.55
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine?
The IUPAC name of 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine (CID 171073449) is 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine.
What is the SMILES notation for 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine?
The canonical SMILES for 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine is CN1C[C@H]2C[C@@H]1CN2CCN1c2ccc(-c3cnc4[nH]ncc4c3)cc2Sc2cc(-c3cnc4[nH]ncc4c3)ccc21.
What is the InChIKey of 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine?
The InChIKey is PCQVDPYWJRBYAY-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H29N9S/c1-39-17-26-12-25(39)18-40(26)6-7-41-27-4-2-19(21-8-23-15-35-37-31(23)33-13-21)10-29(27)42-30-11-20(3-5-28(30)41)22-9-24-16-36-38-32(24)34-14-22/h2-5,8-11,13-16,25-26H,6-7,12,17-18H2,1H3,(H,33,35,37)(H,34,36,38)/t25-,26-/m1/s1.
What are the key properties of 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine?
10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine has a molecular weight of 571.71 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,7-bis(1H-pyrazolo[3,4-b]pyridin-5-yl)phenothiazine is sourced from PubChem (CID 171073449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).