acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane

C57H82N2O4 — CID 145118679

About acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane

acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane (PubChem CID 145118679) has the molecular formula C57H82N2O4 and a molecular weight of 859.29 g/mol. Its IUPAC name is acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane.

Molecular Properties

• Compound Name: acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane
• PubChem CID: 145118679
• Molecular Formula: C57H82N2O4
• Molecular Weight: 859.29 g/mol
• Exact Mass: 858.63
• IUPAC Name: acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane
• SMILES: C#C.C#C.C1CCN(C2CCC2)CC1.CC(C)C.CCC.COc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3CC(C)C)ccc2c1.COc1ccc2cc(C=O)ccc2c1
• InChI: InChI=1S/C25H33NO2.C12H10O2.C9H17N.C4H10.C3H8.2C2H2/c1-17(2)13-20-11-12-26(22-5-4-6-22)16-24(20)25(27)21-8-7-19-15-23(28-3)10-9-18(19)14-21;1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12;1-2-7-10(8-3-1)9-5-4-6-9;1-4(2)3;1-3-2;2*1-2/h7-10,14-15,17,20,22,24H,4-6,11-13,16H2,1-3H3;2-8H,1H3;9H,1-8H2;4H,1-3H3;3H2,1-2H3;2*1-2H/t20-,24-;;;;;;/m1....../s1
• InChIKey: XKJWTUOXDSPSFX-JBXBQPEESA-N
• XLogP: 13.83
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.29
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane?

The IUPAC name of acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane (CID 145118679) is acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane.

What is the SMILES notation for acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane?

The canonical SMILES for acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane is C#C.C#C.C1CCN(C2CCC2)CC1.CC(C)C.CCC.COc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3CC(C)C)ccc2c1.COc1ccc2cc(C=O)ccc2c1.

What is the InChIKey of acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane?

The InChIKey is XKJWTUOXDSPSFX-JBXBQPEESA-N. The full InChI is InChI=1S/C25H33NO2.C12H10O2.C9H17N.C4H10.C3H8.2C2H2/c1-17(2)13-20-11-12-26(22-5-4-6-22)16-24(20)25(27)21-8-7-19-15-23(28-3)10-9-18(19)14-21;1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12;1-2-7-10(8-3-1)9-5-4-6-9;1-4(2)3;1-3-2;2*1-2/h7-10,14-15,17,20,22,24H,4-6,11-13,16H2,1-3H3;2-8H,1H3;9H,1-8H2;4H,1-3H3;3H2,1-2H3;2*1-2H/t20-,24-;;;;;;/m1....../s1.

What are the key properties of acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane?

acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane has a molecular weight of 859.29 g/mol, XLogP of 13.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane is sourced from PubChem (CID 145118679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).