[2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane

C28H40N4O5S — CID 142142819

IUPAC[2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane
SMILESCC.Cc1ccc(NC(=O)c2cc(C)cc(OS(=O)(=O)O)c2NC(=C2CC2)C2CCN(C(C)C)CC2)nc1
InChIInChI=1S/C26H34N4O5S.C2H6/c1-16(2)30-11-9-20(10-12-30)24(19-6-7-19)29-25-21(13-18(4)14-22(25)35-36(32,33)34)26(31)28-23-8-5-17(3)15-27-23;1-2/h5,8,13-16,20,29H,6-7,9-12H2,1-4H3,(H,27,28,31)(H,32,33,34);1-2H3
InChIKeyCBKQDJUCPPKWBI-UHFFFAOYSA-N
MW544.72 g/mol
LogP5.74
Rot. Bonds8

About [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane

[2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane (PubChem CID 142142819) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane.

Molecular Properties

Compound Name[2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane
PubChem CID142142819
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC Name[2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane
SMILESCC.Cc1ccc(NC(=O)c2cc(C)cc(OS(=O)(=O)O)c2NC(=C2CC2)C2CCN(C(C)C)CC2)nc1
InChIInChI=1S/C26H34N4O5S.C2H6/c1-16(2)30-11-9-20(10-12-30)24(19-6-7-19)29-25-21(13-18(4)14-22(25)35-36(32,33)34)26(31)28-23-8-5-17(3)15-27-23;1-2/h5,8,13-16,20,29H,6-7,9-12H2,1-4H3,(H,27,28,31)(H,32,33,34);1-2H3
InChIKeyCBKQDJUCPPKWBI-UHFFFAOYSA-N
XLogP5.74
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane?
The IUPAC name of [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane (CID 142142819) is [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane.
What is the SMILES notation for [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane?
The canonical SMILES for [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane is CC.Cc1ccc(NC(=O)c2cc(C)cc(OS(=O)(=O)O)c2NC(=C2CC2)C2CCN(C(C)C)CC2)nc1.
What is the InChIKey of [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane?
The InChIKey is CBKQDJUCPPKWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S.C2H6/c1-16(2)30-11-9-20(10-12-30)24(19-6-7-19)29-25-21(13-18(4)14-22(25)35-36(32,33)34)26(31)28-23-8-5-17(3)15-27-23;1-2/h5,8,13-16,20,29H,6-7,9-12H2,1-4H3,(H,27,28,31)(H,32,33,34);1-2H3.
What are the key properties of [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane?
[2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane has a molecular weight of 544.72 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane is sourced from PubChem (CID 142142819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).