ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate

C26H27N3O3 — CID 67014201

IUPACethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(=O)C=Cc2cc(N3CCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C26H27N3O3/c1-2-32-26(31)28-20-12-10-19(11-13-20)25(30)15-14-21-18-24(29-16-6-3-7-17-29)22-8-4-5-9-23(22)27-21/h4-5,8-15,18H,2-3,6-7,16-17H2,1H3,(H,28,31)
InChIKeyPJOGOMRNMMDQAR-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.69
Rot. Bonds6

About ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate

ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate (PubChem CID 67014201) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
PubChem CID67014201
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Nameethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(=O)C=Cc2cc(N3CCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C26H27N3O3/c1-2-32-26(31)28-20-12-10-19(11-13-20)25(30)15-14-21-18-24(29-16-6-3-7-17-29)22-8-4-5-9-23(22)27-21/h4-5,8-15,18H,2-3,6-7,16-17H2,1H3,(H,28,31)
InChIKeyPJOGOMRNMMDQAR-UHFFFAOYSA-N
XLogP5.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
CID 67013987
4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]benzamide
CID 69311793
4-piperidin-1-ylquinoline-2-carboxylic acid
CID 55222187
4-morpholin-4-yl-2-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-1-enyl]quinoline-6-carboxylic acid
CID 141127616
ethyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate
CID 60715583
ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate
CID 123146032
2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate
CID 69309125
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
ethyl N-[3-[methyl-[(2-piperidin-1-ylphenyl)methyl]carbamoyl]phenyl]carbamate
CID 24551621
ethyl N-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 37481999
ethyl N-[3-[(5-carbamoyl-2-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]carbamate
CID 46700228
2-[4-(ethoxycarbonylamino)benzoyl]benzoic acid
CID 59081765

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate (CID 67014201) is ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate is CCOC(=O)Nc1ccc(C(=O)C=Cc2cc(N3CCCCC3)c3ccccc3n2)cc1.
What is the InChIKey of ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate?
The InChIKey is PJOGOMRNMMDQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-2-32-26(31)28-20-12-10-19(11-13-20)25(30)15-14-21-18-24(29-16-6-3-7-17-29)22-8-4-5-9-23(22)27-21/h4-5,8-15,18H,2-3,6-7,16-17H2,1H3,(H,28,31).
What are the key properties of ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate?
ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate is sourced from PubChem (CID 67014201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).