N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide

C17H21N3O3 — CID 154876961

IUPACN-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)NCc2cc3c([nH]c2=O)CCCC3)C1
InChIInChI=1S/C17H21N3O3/c1-2-15(21)20-9-13(10-20)16(22)18-8-12-7-11-5-3-4-6-14(11)19-17(12)23/h2,7,13H,1,3-6,8-10H2,(H,18,22)(H,19,23)
InChIKeyGMKRFGUFBNSEGC-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.51
Rot. Bonds4

About N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide

N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 154876961) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID154876961
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)NCc2cc3c([nH]c2=O)CCCC3)C1
InChIInChI=1S/C17H21N3O3/c1-2-15(21)20-9-13(10-20)16(22)18-8-12-7-11-5-3-4-6-14(11)19-17(12)23/h2,7,13H,1,3-6,8-10H2,(H,18,22)(H,19,23)
InChIKeyGMKRFGUFBNSEGC-UHFFFAOYSA-N
XLogP0.51
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide (CID 154876961) is N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)NCc2cc3c([nH]c2=O)CCCC3)C1.
What is the InChIKey of N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is GMKRFGUFBNSEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-15(21)20-9-13(10-20)16(22)18-8-12-7-11-5-3-4-6-14(11)19-17(12)23/h2,7,13H,1,3-6,8-10H2,(H,18,22)(H,19,23).
What are the key properties of N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide?
N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 154876961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).