acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine

C45H47FN8O5 — CID 156853574

IUPACacetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine
SMILESC#C.C#C.CNCc1ccccc1.Cc1ccc(O)cc1.O=CNC1CN(Cc2cccc3ncccc23)C(=O)CN1C(=O)CNCc1cc(-c2ccc(F)cn2)no1
InChIInChI=1S/C26H24FN7O4.C8H11N.C7H8O.2C2H2/c27-18-6-7-22(30-10-18)23-9-19(38-32-23)11-28-12-25(36)34-15-26(37)33(14-24(34)31-16-35)13-17-3-1-5-21-20(17)4-2-8-29-21;1-9-7-8-5-3-2-4-6-8;1-6-2-4-7(8)5-3-6;2*1-2/h1-10,16,24,28H,11-15H2,(H,31,35);2-6,9H,7H2,1H3;2-5,8H,1H3;2*1-2H
InChIKeyWBCMFTUSKSGTEG-UHFFFAOYSA-N
MW798.92 g/mol
LogP5.06
Rot. Bonds11

About acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine

acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine (PubChem CID 156853574) has the molecular formula C45H47FN8O5 and a molecular weight of 798.92 g/mol. Its IUPAC name is acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Nameacetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine
PubChem CID156853574
Molecular FormulaC45H47FN8O5
Molecular Weight798.92 g/mol
Exact Mass798.37
IUPAC Nameacetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine
SMILESC#C.C#C.CNCc1ccccc1.Cc1ccc(O)cc1.O=CNC1CN(Cc2cccc3ncccc23)C(=O)CN1C(=O)CNCc1cc(-c2ccc(F)cn2)no1
InChIInChI=1S/C26H24FN7O4.C8H11N.C7H8O.2C2H2/c27-18-6-7-22(30-10-18)23-9-19(38-32-23)11-28-12-25(36)34-15-26(37)33(14-24(34)31-16-35)13-17-3-1-5-21-20(17)4-2-8-29-21;1-9-7-8-5-3-2-4-6-8;1-6-2-4-7(8)5-3-6;2*1-2/h1-10,16,24,28H,11-15H2,(H,31,35);2-6,9H,7H2,1H3;2-5,8H,1H3;2*1-2H
InChIKeyWBCMFTUSKSGTEG-UHFFFAOYSA-N
XLogP5.06
TPSA165.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.92
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine with MolForge

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Related Compounds

CID 156853491
CID 156853491
CID 156853503
CID 156853503
CID 156853530
CID 156853530
CID 156853536
CID 156853536
CID 156853589
CID 156853589
CID 156853593
CID 156853593
CID 156853596
CID 156853596
CID 156853604
CID 156853604
CID 156853628
CID 156853628
CID 157445494
CID 157445494
CID 157812712
CID 157812712
CID 157812713
CID 157812713

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine?
The IUPAC name of acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine (CID 156853574) is acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine.
What is the SMILES notation for acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine?
The canonical SMILES for acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine is C#C.C#C.CNCc1ccccc1.Cc1ccc(O)cc1.O=CNC1CN(Cc2cccc3ncccc23)C(=O)CN1C(=O)CNCc1cc(-c2ccc(F)cn2)no1.
What is the InChIKey of acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine?
The InChIKey is WBCMFTUSKSGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O4.C8H11N.C7H8O.2C2H2/c27-18-6-7-22(30-10-18)23-9-19(38-32-23)11-28-12-25(36)34-15-26(37)33(14-24(34)31-16-35)13-17-3-1-5-21-20(17)4-2-8-29-21;1-9-7-8-5-3-2-4-6-8;1-6-2-4-7(8)5-3-6;2*1-2/h1-10,16,24,28H,11-15H2,(H,31,35);2-6,9H,7H2,1H3;2-5,8H,1H3;2*1-2H.
What are the key properties of acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine?
acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine has a molecular weight of 798.92 g/mol, XLogP of 5.06, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[1-[2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]-5-oxo-4-(quinolin-5-ylmethyl)piperazin-2-yl]formamide;4-methylphenol;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 156853574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).