acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane

C35H53N3O4 — CID 142158325

IUPACacetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane
SMILESC#C.C#C.CC.CC.CC(=O)N1CC[C@@H](O)C1.CC(C)C.COc1ccc2ccc(-c3ccccc3)nc2c1.NC=O
InChIInChI=1S/C16H13NO.C6H11NO2.C4H10.2C2H6.2C2H2.CH3NO/c1-18-14-9-7-13-8-10-15(17-16(13)11-14)12-5-3-2-4-6-12;1-5(8)7-3-2-6(9)4-7;1-4(2)3;4*1-2;2-1-3/h2-11H,1H3;6,9H,2-4H2,1H3;4H,1-3H3;2*1-2H3;2*1-2H;1H,(H2,2,3)/t;6-;;;;;;/m.1....../s1
InChIKeyWXCJTMRAQQMDNT-TWQIJONNSA-N
MW579.83 g/mol
LogP6.82
Rot. Bonds2

About acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane

acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane (PubChem CID 142158325) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane.

Molecular Properties

Compound Nameacetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane
PubChem CID142158325
Molecular FormulaC35H53N3O4
Molecular Weight579.83 g/mol
Exact Mass579.40
IUPAC Nameacetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane
SMILESC#C.C#C.CC.CC.CC(=O)N1CC[C@@H](O)C1.CC(C)C.COc1ccc2ccc(-c3ccccc3)nc2c1.NC=O
InChIInChI=1S/C16H13NO.C6H11NO2.C4H10.2C2H6.2C2H2.CH3NO/c1-18-14-9-7-13-8-10-15(17-16(13)11-14)12-5-3-2-4-6-12;1-5(8)7-3-2-6(9)4-7;1-4(2)3;4*1-2;2-1-3/h2-11H,1H3;6,9H,2-4H2,1H3;4H,1-3H3;2*1-2H3;2*1-2H;1H,(H2,2,3)/t;6-;;;;;;/m.1....../s1
InChIKeyWXCJTMRAQQMDNT-TWQIJONNSA-N
XLogP6.82
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane?
The IUPAC name of acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane (CID 142158325) is acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane.
What is the SMILES notation for acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane?
The canonical SMILES for acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane is C#C.C#C.CC.CC.CC(=O)N1CC[C@@H](O)C1.CC(C)C.COc1ccc2ccc(-c3ccccc3)nc2c1.NC=O.
What is the InChIKey of acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane?
The InChIKey is WXCJTMRAQQMDNT-TWQIJONNSA-N. The full InChI is InChI=1S/C16H13NO.C6H11NO2.C4H10.2C2H6.2C2H2.CH3NO/c1-18-14-9-7-13-8-10-15(17-16(13)11-14)12-5-3-2-4-6-12;1-5(8)7-3-2-6(9)4-7;1-4(2)3;4*1-2;2-1-3/h2-11H,1H3;6,9H,2-4H2,1H3;4H,1-3H3;2*1-2H3;2*1-2H;1H,(H2,2,3)/t;6-;;;;;;/m.1....../s1.
What are the key properties of acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane?
acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane has a molecular weight of 579.83 g/mol, XLogP of 6.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;formamide;1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;7-methoxy-2-phenylquinoline;2-methylpropane is sourced from PubChem (CID 142158325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).