(2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol

C20H25N3OS — CID 51495613

IUPAC(2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
SMILESCc1ccc(-n2cccc2CN(Cc2ccc(C)s2)C[C@@H](C)O)nc1
InChIInChI=1S/C20H25N3OS/c1-15-6-9-20(21-11-15)23-10-4-5-18(23)13-22(12-16(2)24)14-19-8-7-17(3)25-19/h4-11,16,24H,12-14H2,1-3H3/t16-/m1/s1
InChIKeyQBYMVZVVJJSUQW-MRXNPFEDSA-N
MW355.51 g/mol
LogP3.93
Rot. Bonds7

About (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol

(2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol (PubChem CID 51495613) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
PubChem CID51495613
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
SMILESCc1ccc(-n2cccc2CN(Cc2ccc(C)s2)C[C@@H](C)O)nc1
InChIInChI=1S/C20H25N3OS/c1-15-6-9-20(21-11-15)23-10-4-5-18(23)13-22(12-16(2)24)14-19-8-7-17(3)25-19/h4-11,16,24H,12-14H2,1-3H3/t16-/m1/s1
InChIKeyQBYMVZVVJJSUQW-MRXNPFEDSA-N
XLogP3.93
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol (CID 51495613) is (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol is Cc1ccc(-n2cccc2CN(Cc2ccc(C)s2)C[C@@H](C)O)nc1.
What is the InChIKey of (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The InChIKey is QBYMVZVVJJSUQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-15-6-9-20(21-11-15)23-10-4-5-18(23)13-22(12-16(2)24)14-19-8-7-17(3)25-19/h4-11,16,24H,12-14H2,1-3H3/t16-/m1/s1.
What are the key properties of (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol?
(2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol has a molecular weight of 355.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 51495613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).