ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate

C17H18N2O2 — CID 19864271

IUPACethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate
SMILESCC#CCCc1cccc2c(N)c(C(=O)OCC)cnc12
InChIInChI=1S/C17H18N2O2/c1-3-5-6-8-12-9-7-10-13-15(18)14(11-19-16(12)13)17(20)21-4-2/h7,9-11H,4,6,8H2,1-2H3,(H2,18,19)
InChIKeyHMSBPCAKCDUVNF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.95
Rot. Bonds4

About ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate

ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate (PubChem CID 19864271) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate
PubChem CID19864271
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nameethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate
SMILESCC#CCCc1cccc2c(N)c(C(=O)OCC)cnc12
InChIInChI=1S/C17H18N2O2/c1-3-5-6-8-12-9-7-10-13-15(18)14(11-19-16(12)13)17(20)21-4-2/h7,9-11H,4,6,8H2,1-2H3,(H2,18,19)
InChIKeyHMSBPCAKCDUVNF-UHFFFAOYSA-N
XLogP2.95
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 62188335
ethane;ethyl 4-aminoquinoline-3-carboxylate
CID 143157176
4-amino-8-ethylquinoline-3-carbohydrazide
CID 54772803
methyl 4-amino-8-ethoxyquinoline-3-carboxylate
CID 102614789
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
ethyl 8-amino-4-[2-(2-aminophenyl)ethylamino]quinoline-3-carboxylate
CID 10066474
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 4-amino-6-fluoro-8-methylquinoline-3-carboxylate
CID 54773005
methyl 4-amino-8-propoxyquinoline-3-carboxylate
CID 102614773
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate (CID 19864271) is ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate is CC#CCCc1cccc2c(N)c(C(=O)OCC)cnc12.
What is the InChIKey of ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate?
The InChIKey is HMSBPCAKCDUVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-5-6-8-12-9-7-10-13-15(18)14(11-19-16(12)13)17(20)21-4-2/h7,9-11H,4,6,8H2,1-2H3,(H2,18,19).
What are the key properties of ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate?
ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-8-pent-3-ynylquinoline-3-carboxylate is sourced from PubChem (CID 19864271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).