1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one

C21H29N3O — CID 97026960

IUPAC1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
SMILESCC[C@H]1CN(C(=O)C(C)C)CC[C@H]1NCc1ccc2ncccc2c1
InChIInChI=1S/C21H29N3O/c1-4-17-14-24(21(25)15(2)3)11-9-20(17)23-13-16-7-8-19-18(12-16)6-5-10-22-19/h5-8,10,12,15,17,20,23H,4,9,11,13-14H2,1-3H3/t17-,20+/m0/s1
InChIKeyRFTVJQRNFQUCJX-FXAWDEMLSA-N
MW339.48 g/mol
LogP3.61
Rot. Bonds5

About 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one

1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 97026960) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
PubChem CID97026960
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
SMILESCC[C@H]1CN(C(=O)C(C)C)CC[C@H]1NCc1ccc2ncccc2c1
InChIInChI=1S/C21H29N3O/c1-4-17-14-24(21(25)15(2)3)11-9-20(17)23-13-16-7-8-19-18(12-16)6-5-10-22-19/h5-8,10,12,15,17,20,23H,4,9,11,13-14H2,1-3H3/t17-,20+/m0/s1
InChIKeyRFTVJQRNFQUCJX-FXAWDEMLSA-N
XLogP3.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one (CID 97026960) is 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one is CC[C@H]1CN(C(=O)C(C)C)CC[C@H]1NCc1ccc2ncccc2c1.
What is the InChIKey of 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is RFTVJQRNFQUCJX-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H29N3O/c1-4-17-14-24(21(25)15(2)3)11-9-20(17)23-13-16-7-8-19-18(12-16)6-5-10-22-19/h5-8,10,12,15,17,20,23H,4,9,11,13-14H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one?
1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 339.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-ethyl-4-(quinolin-6-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97026960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).