[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone

C54H56N4O4S2 — CID 123744499

IUPAC[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCCC2c2ccccc2)n1)c1cccc2ccccc12.C=S(=O)(Cc1cccc(C(=O)N2[C@H](C)CCC[C@@H]2C)n1)c1cccc2ccccc12
InChIInChI=1S/C29H28N2O2S.C25H28N2O2S/c1-34(33,28-19-9-14-22-11-5-6-16-25(22)28)21-24-15-10-17-26(30-24)29(32)31-20-8-7-18-27(31)23-12-3-2-4-13-23;1-18-9-6-10-19(2)27(18)25(28)23-15-8-13-21(26-23)17-30(3,29)24-16-7-12-20-11-4-5-14-22(20)24/h2-6,9-17,19,27H,1,7-8,18,20-21H2;4-5,7-8,11-16,18-19H,3,6,9-10,17H2,1-2H3/t;18-,19+,30?
InChIKeyNEJULYRPNNCAJY-NKYDJRCPSA-N
MW889.20 g/mol
LogP10.79
Rot. Bonds9

About [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone

[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone (PubChem CID 123744499) has the molecular formula C54H56N4O4S2 and a molecular weight of 889.20 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
PubChem CID123744499
Molecular FormulaC54H56N4O4S2
Molecular Weight889.20 g/mol
Exact Mass888.37
IUPAC Name[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCCC2c2ccccc2)n1)c1cccc2ccccc12.C=S(=O)(Cc1cccc(C(=O)N2[C@H](C)CCC[C@@H]2C)n1)c1cccc2ccccc12
InChIInChI=1S/C29H28N2O2S.C25H28N2O2S/c1-34(33,28-19-9-14-22-11-5-6-16-25(22)28)21-24-15-10-17-26(30-24)29(32)31-20-8-7-18-27(31)23-12-3-2-4-13-23;1-18-9-6-10-19(2)27(18)25(28)23-15-8-13-21(26-23)17-30(3,29)24-16-7-12-20-11-4-5-14-22(20)24/h2-6,9-17,19,27H,1,7-8,18,20-21H2;4-5,7-8,11-16,18-19H,3,6,9-10,17H2,1-2H3/t;18-,19+,30?
InChIKeyNEJULYRPNNCAJY-NKYDJRCPSA-N
XLogP10.79
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.20
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The IUPAC name of [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone (CID 123744499) is [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone is C=S(=O)(Cc1cccc(C(=O)N2CCCCC2c2ccccc2)n1)c1cccc2ccccc12.C=S(=O)(Cc1cccc(C(=O)N2[C@H](C)CCC[C@@H]2C)n1)c1cccc2ccccc12.
What is the InChIKey of [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The InChIKey is NEJULYRPNNCAJY-NKYDJRCPSA-N. The full InChI is InChI=1S/C29H28N2O2S.C25H28N2O2S/c1-34(33,28-19-9-14-22-11-5-6-16-25(22)28)21-24-15-10-17-26(30-24)29(32)31-20-8-7-18-27(31)23-12-3-2-4-13-23;1-18-9-6-10-19(2)27(18)25(28)23-15-8-13-21(26-23)17-30(3,29)24-16-7-12-20-11-4-5-14-22(20)24/h2-6,9-17,19,27H,1,7-8,18,20-21H2;4-5,7-8,11-16,18-19H,3,6,9-10,17H2,1-2H3/t;18-,19+,30?.
What are the key properties of [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone has a molecular weight of 889.20 g/mol, XLogP of 10.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone;[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 123744499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).