butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate

C29H36N2O4 — CID 101147820

IUPACbutyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate
SMILESCCCCOC(=O)CNC(=O)OCCCCCCCCCC#CC#Cc1cnc2ccccc2c1
InChIInChI=1S/C29H36N2O4/c1-2-3-20-34-28(32)24-31-29(33)35-21-16-12-10-8-6-4-5-7-9-11-13-17-25-22-26-18-14-15-19-27(26)30-23-25/h14-15,18-19,22-23H,2-8,10,12,16,20-21,24H2,1H3,(H,31,33)
InChIKeyYZTRUXPVPWWGGE-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.78
Rot. Bonds14

About butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate

butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate (PubChem CID 101147820) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate.

Molecular Properties

Compound Namebutyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate
PubChem CID101147820
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Namebutyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate
SMILESCCCCOC(=O)CNC(=O)OCCCCCCCCCC#CC#Cc1cnc2ccccc2c1
InChIInChI=1S/C29H36N2O4/c1-2-3-20-34-28(32)24-31-29(33)35-21-16-12-10-8-6-4-5-7-9-11-13-17-25-22-26-18-14-15-19-27(26)30-23-25/h14-15,18-19,22-23H,2-8,10,12,16,20-21,24H2,1H3,(H,31,33)
InChIKeyYZTRUXPVPWWGGE-UHFFFAOYSA-N
XLogP5.78
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate?
The IUPAC name of butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate (CID 101147820) is butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate.
What is the SMILES notation for butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate?
The canonical SMILES for butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate is CCCCOC(=O)CNC(=O)OCCCCCCCCCC#CC#Cc1cnc2ccccc2c1.
What is the InChIKey of butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate?
The InChIKey is YZTRUXPVPWWGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-2-3-20-34-28(32)24-31-29(33)35-21-16-12-10-8-6-4-5-7-9-11-13-17-25-22-26-18-14-15-19-27(26)30-23-25/h14-15,18-19,22-23H,2-8,10,12,16,20-21,24H2,1H3,(H,31,33).
What are the key properties of butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate?
butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate has a molecular weight of 476.62 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate is sourced from PubChem (CID 101147820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).