(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one

C32H29N5O2 — CID 156580186

IUPAC(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1N1CCCCC1)c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C32H29N5O2/c38-31(18-15-26-21-25-9-5-6-12-30(25)33-32(26)36-19-7-2-8-20-36)24-13-16-29(17-14-24)39-23-27-22-37(35-34-27)28-10-3-1-4-11-28/h1,3-6,9-18,21-22H,2,7-8,19-20,23H2/b18-15+
InChIKeyHUZCGTWNFZXKBD-OBGWFSINSA-N
MW515.62 g/mol
LogP6.28
Rot. Bonds8

About (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one

(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one (PubChem CID 156580186) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one
PubChem CID156580186
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1N1CCCCC1)c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C32H29N5O2/c38-31(18-15-26-21-25-9-5-6-12-30(25)33-32(26)36-19-7-2-8-20-36)24-13-16-29(17-14-24)39-23-27-22-37(35-34-27)28-10-3-1-4-11-28/h1,3-6,9-18,21-22H,2,7-8,19-20,23H2/b18-15+
InChIKeyHUZCGTWNFZXKBD-OBGWFSINSA-N
XLogP6.28
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-phenyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
CID 99595468
(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 134811826
2-morpholin-4-yl-2-oxo-N-[4-[(E)-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-enoyl]phenyl]acetamide
CID 11684723
1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one
CID 2748661
4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole
CID 137348899
7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711277
(2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid
CID 134141686
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
(E)-1-(4-piperidin-1-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19560920
(E)-3-(2-chloroquinolin-3-yl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 40564659
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 54238934

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one (CID 156580186) is (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one is O=C(/C=C/c1cc2ccccc2nc1N1CCCCC1)c1ccc(OCc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is HUZCGTWNFZXKBD-OBGWFSINSA-N. The full InChI is InChI=1S/C32H29N5O2/c38-31(18-15-26-21-25-9-5-6-12-30(25)33-32(26)36-19-7-2-8-20-36)24-13-16-29(17-14-24)39-23-27-22-37(35-34-27)28-10-3-1-4-11-28/h1,3-6,9-18,21-22H,2,7-8,19-20,23H2/b18-15+.
What are the key properties of (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one?
(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 515.62 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 156580186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).