2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane

C30H41N5O — CID 145213863

About 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane

2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane (PubChem CID 145213863) has the molecular formula C30H41N5O and a molecular weight of 487.69 g/mol. Its IUPAC name is 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane.

Molecular Properties

• Compound Name: 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane
• PubChem CID: 145213863
• Molecular Formula: C30H41N5O
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.33
• IUPAC Name: 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane
• SMILES: CC(C)(C)C.CC1=C(/C(=C/CCC(C)C)C2CC2)C(c2ccc(-n3cncn3)cc2)C(C#N)=C(N)O1
• InChI: InChI=1S/C25H29N5O.C5H12/c1-16(2)5-4-6-21(18-7-8-18)23-17(3)31-25(27)22(13-26)24(23)19-9-11-20(12-10-19)30-15-28-14-29-30;1-5(2,3)4/h6,9-12,14-16,18,24H,4-5,7-8,27H2,1-3H3;1-4H3/b21-6+
• InChIKey: KAXFVRSUONKTCJ-XLDILFPASA-N
• XLogP: 7.17
• TPSA: 89.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane?

The IUPAC name of 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane (CID 145213863) is 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane.

What is the SMILES notation for 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane?

The canonical SMILES for 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane is CC(C)(C)C.CC1=C(/C(=C/CCC(C)C)C2CC2)C(c2ccc(-n3cncn3)cc2)C(C#N)=C(N)O1.

What is the InChIKey of 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane?

The InChIKey is KAXFVRSUONKTCJ-XLDILFPASA-N. The full InChI is InChI=1S/C25H29N5O.C5H12/c1-16(2)5-4-6-21(18-7-8-18)23-17(3)31-25(27)22(13-26)24(23)19-9-11-20(12-10-19)30-15-28-14-29-30;1-5(2,3)4/h6,9-12,14-16,18,24H,4-5,7-8,27H2,1-3H3;1-4H3/b21-6+;.

What are the key properties of 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane?

2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane has a molecular weight of 487.69 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(E)-1-cyclopropyl-5-methylhex-1-enyl]-6-methyl-4-[4-(1,2,4-triazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;2,2-dimethylpropane is sourced from PubChem (CID 145213863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).