[(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

C19H33N5O — CID 72882089

IUPAC[(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
SMILESCc1cnc(C)c(N2C[C@@H](CN3CCCN(C)CC3)C[C@H](CO)C2)n1
InChIInChI=1S/C19H33N5O/c1-15-10-20-16(2)19(21-15)24-12-17(9-18(13-24)14-25)11-23-6-4-5-22(3)7-8-23/h10,17-18,25H,4-9,11-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyADQXOMLCBJPWBY-MSOLQXFVSA-N
MW347.51 g/mol
LogP1.17
Rot. Bonds4

About [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

[(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol (PubChem CID 72882089) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
PubChem CID72882089
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name[(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
SMILESCc1cnc(C)c(N2C[C@@H](CN3CCCN(C)CC3)C[C@H](CO)C2)n1
InChIInChI=1S/C19H33N5O/c1-15-10-20-16(2)19(21-15)24-12-17(9-18(13-24)14-25)11-23-6-4-5-22(3)7-8-23/h10,17-18,25H,4-9,11-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyADQXOMLCBJPWBY-MSOLQXFVSA-N
XLogP1.17
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol (CID 72882089) is [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol is Cc1cnc(C)c(N2C[C@@H](CN3CCCN(C)CC3)C[C@H](CO)C2)n1.
What is the InChIKey of [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol?
The InChIKey is ADQXOMLCBJPWBY-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H33N5O/c1-15-10-20-16(2)19(21-15)24-12-17(9-18(13-24)14-25)11-23-6-4-5-22(3)7-8-23/h10,17-18,25H,4-9,11-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol?
[(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol has a molecular weight of 347.51 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 72882089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).