5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile

C69H86N12O6 — CID 157085751

IUPAC5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile
SMILESC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CC1.CC1CNCC(c2ccc(C#N)c3ncccc23)C1.C[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1
InChIInChI=1S/2C21H24N4O.C16H17N3.C10H17NO4.CH4/c2*1-13-9-16(12-25(11-13)21(26)19(23)14-4-5-14)17-7-6-15(10-22)20-18(17)3-2-8-24-20;1-11-7-13(10-18-9-11)14-5-4-12(8-17)16-15(14)3-2-6-19-16;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6;/h2*2-3,6-8,13-14,16,19H,4-5,9,11-12,23H2,1H3;2-6,11,13,18H,7,9-10H2,1H3;6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13);1H4/t13-,16+,19+;13-,16-,19+;;7-;/m11.0./s1
InChIKeyAEBKAYYMNQWPBK-DALAPHBVSA-N
MW1179.52 g/mol
LogP10.42
Rot. Bonds10

About 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile

5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile (PubChem CID 157085751) has the molecular formula C69H86N12O6 and a molecular weight of 1179.52 g/mol. Its IUPAC name is 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile
PubChem CID157085751
Molecular FormulaC69H86N12O6
Molecular Weight1179.52 g/mol
Exact Mass1178.68
IUPAC Name5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile
SMILESC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CC1.CC1CNCC(c2ccc(C#N)c3ncccc23)C1.C[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1
InChIInChI=1S/2C21H24N4O.C16H17N3.C10H17NO4.CH4/c2*1-13-9-16(12-25(11-13)21(26)19(23)14-4-5-14)17-7-6-15(10-22)20-18(17)3-2-8-24-20;1-11-7-13(10-18-9-11)14-5-4-12(8-17)16-15(14)3-2-6-19-16;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6;/h2*2-3,6-8,13-14,16,19H,4-5,9,11-12,23H2,1H3;2-6,11,13,18H,7,9-10H2,1H3;6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13);1H4/t13-,16+,19+;13-,16-,19+;;7-;/m11.0./s1
InChIKeyAEBKAYYMNQWPBK-DALAPHBVSA-N
XLogP10.42
TPSA290.36 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.52
LogP ≤ 510.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile?
The IUPAC name of 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile (CID 157085751) is 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile is C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CC1.CC1CNCC(c2ccc(C#N)c3ncccc23)C1.C[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1.
What is the InChIKey of 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile?
The InChIKey is AEBKAYYMNQWPBK-DALAPHBVSA-N. The full InChI is InChI=1S/2C21H24N4O.C16H17N3.C10H17NO4.CH4/c2*1-13-9-16(12-25(11-13)21(26)19(23)14-4-5-14)17-7-6-15(10-22)20-18(17)3-2-8-24-20;1-11-7-13(10-18-9-11)14-5-4-12(8-17)16-15(14)3-2-6-19-16;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6;/h2*2-3,6-8,13-14,16,19H,4-5,9,11-12,23H2,1H3;2-6,11,13,18H,7,9-10H2,1H3;6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13);1H4/t13-,16+,19+;13-,16-,19+;;7-;/m11.0./s1.
What are the key properties of 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile?
5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile has a molecular weight of 1179.52 g/mol, XLogP of 10.42, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[(2S)-2-amino-2-cyclopropylacetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile is sourced from PubChem (CID 157085751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).