8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide

C22H27BrN4O2 — CID 167777314

IUPAC8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide
SMILESCC/C(C)=C(\C)C(=O)N1CCC(C)C(NC(=O)c2ccc3cncc(Br)c3n2)C1
InChIInChI=1S/C22H27BrN4O2/c1-5-13(2)15(4)22(29)27-9-8-14(3)19(12-27)26-21(28)18-7-6-16-10-24-11-17(23)20(16)25-18/h6-7,10-11,14,19H,5,8-9,12H2,1-4H3,(H,26,28)/b15-13+
InChIKeyLORYZJKGHOBSMQ-FYWRMAATSA-N
MW459.39 g/mol
LogP4.11
Rot. Bonds4

About 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide

8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide (PubChem CID 167777314) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide
PubChem CID167777314
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC Name8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide
SMILESCC/C(C)=C(\C)C(=O)N1CCC(C)C(NC(=O)c2ccc3cncc(Br)c3n2)C1
InChIInChI=1S/C22H27BrN4O2/c1-5-13(2)15(4)22(29)27-9-8-14(3)19(12-27)26-21(28)18-7-6-16-10-24-11-17(23)20(16)25-18/h6-7,10-11,14,19H,5,8-9,12H2,1-4H3,(H,26,28)/b15-13+
InChIKeyLORYZJKGHOBSMQ-FYWRMAATSA-N
XLogP4.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide?
The IUPAC name of 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide (CID 167777314) is 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide is CC/C(C)=C(\C)C(=O)N1CCC(C)C(NC(=O)c2ccc3cncc(Br)c3n2)C1.
What is the InChIKey of 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide?
The InChIKey is LORYZJKGHOBSMQ-FYWRMAATSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c1-5-13(2)15(4)22(29)27-9-8-14(3)19(12-27)26-21(28)18-7-6-16-10-24-11-17(23)20(16)25-18/h6-7,10-11,14,19H,5,8-9,12H2,1-4H3,(H,26,28)/b15-13+.
What are the key properties of 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide?
8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[1-[(E)-2,3-dimethylpent-2-enoyl]-4-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 167777314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).