acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene

C35H51N5O — CID 142583988

IUPACacetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene
SMILESC#C.C/C=C(\CNC(C)CC)c1ccc2cnc(NC)cc2n1.C=C.CN1CCC(C=O)CC1.Cc1ccccc1
InChIInChI=1S/C17H24N4.C7H13NO.C7H8.C2H4.C2H2/c1-5-12(3)19-10-13(6-2)15-8-7-14-11-20-17(18-4)9-16(14)21-15;1-8-4-2-7(6-9)3-5-8;1-7-5-3-2-4-6-7;2*1-2/h6-9,11-12,19H,5,10H2,1-4H3,(H,18,20);6-7H,2-5H2,1H3;2-6H,1H3;1-2H2;1-2H/b13-6+;;;;
InChIKeyGQWDGXFGVOQAMG-ZERAJDFGSA-N
MW557.83 g/mol
LogP7.04
Rot. Bonds7

About acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene

acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene (PubChem CID 142583988) has the molecular formula C35H51N5O and a molecular weight of 557.83 g/mol. Its IUPAC name is acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene.

Molecular Properties

Compound Nameacetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene
PubChem CID142583988
Molecular FormulaC35H51N5O
Molecular Weight557.83 g/mol
Exact Mass557.41
IUPAC Nameacetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene
SMILESC#C.C/C=C(\CNC(C)CC)c1ccc2cnc(NC)cc2n1.C=C.CN1CCC(C=O)CC1.Cc1ccccc1
InChIInChI=1S/C17H24N4.C7H13NO.C7H8.C2H4.C2H2/c1-5-12(3)19-10-13(6-2)15-8-7-14-11-20-17(18-4)9-16(14)21-15;1-8-4-2-7(6-9)3-5-8;1-7-5-3-2-4-6-7;2*1-2/h6-9,11-12,19H,5,10H2,1-4H3,(H,18,20);6-7H,2-5H2,1H3;2-6H,1H3;1-2H2;1-2H/b13-6+;;;;
InChIKeyGQWDGXFGVOQAMG-ZERAJDFGSA-N
XLogP7.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.83
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene?
The IUPAC name of acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene (CID 142583988) is acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene.
What is the SMILES notation for acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene?
The canonical SMILES for acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene is C#C.C/C=C(\CNC(C)CC)c1ccc2cnc(NC)cc2n1.C=C.CN1CCC(C=O)CC1.Cc1ccccc1.
What is the InChIKey of acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene?
The InChIKey is GQWDGXFGVOQAMG-ZERAJDFGSA-N. The full InChI is InChI=1S/C17H24N4.C7H13NO.C7H8.C2H4.C2H2/c1-5-12(3)19-10-13(6-2)15-8-7-14-11-20-17(18-4)9-16(14)21-15;1-8-4-2-7(6-9)3-5-8;1-7-5-3-2-4-6-7;2*1-2/h6-9,11-12,19H,5,10H2,1-4H3,(H,18,20);6-7H,2-5H2,1H3;2-6H,1H3;1-2H2;1-2H/b13-6+;;;;.
What are the key properties of acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene?
acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene has a molecular weight of 557.83 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(E)-1-(butan-2-ylamino)but-2-en-2-yl]-N-methyl-1,6-naphthyridin-7-amine;ethene;1-methylpiperidine-4-carbaldehyde;toluene is sourced from PubChem (CID 142583988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).