6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine

C26H34Cl2N6 — CID 134325106

IUPAC6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCCCC4)[C@H](C)C3)cnc12
InChIInChI=1S/C26H34Cl2N6/c1-17-16-33(13-10-23(17)32-11-6-4-5-7-12-32)24-15-29-25-18(2)31-34(26(25)30-24)19(3)21-9-8-20(27)14-22(21)28/h8-9,14-15,17,19,23H,4-7,10-13,16H2,1-3H3/t17-,19-,23+/m1/s1
InChIKeyQGPYSGLHDWXZSI-BOCKYXSRSA-N
MW501.51 g/mol
LogP6.14
Rot. Bonds4

About 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine

6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine (PubChem CID 134325106) has the molecular formula C26H34Cl2N6 and a molecular weight of 501.51 g/mol. Its IUPAC name is 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine
PubChem CID134325106
Molecular FormulaC26H34Cl2N6
Molecular Weight501.51 g/mol
Exact Mass500.22
IUPAC Name6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCCCC4)[C@H](C)C3)cnc12
InChIInChI=1S/C26H34Cl2N6/c1-17-16-33(13-10-23(17)32-11-6-4-5-7-12-32)24-15-29-25-18(2)31-34(26(25)30-24)19(3)21-9-8-20(27)14-22(21)28/h8-9,14-15,17,19,23H,4-7,10-13,16H2,1-3H3/t17-,19-,23+/m1/s1
InChIKeyQGPYSGLHDWXZSI-BOCKYXSRSA-N
XLogP6.14
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine?
The IUPAC name of 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine (CID 134325106) is 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCCCC4)[C@H](C)C3)cnc12.
What is the InChIKey of 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine?
The InChIKey is QGPYSGLHDWXZSI-BOCKYXSRSA-N. The full InChI is InChI=1S/C26H34Cl2N6/c1-17-16-33(13-10-23(17)32-11-6-4-5-7-12-32)24-15-29-25-18(2)31-34(26(25)30-24)19(3)21-9-8-20(27)14-22(21)28/h8-9,14-15,17,19,23H,4-7,10-13,16H2,1-3H3/t17-,19-,23+/m1/s1.
What are the key properties of 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine?
6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine has a molecular weight of 501.51 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134325106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).