(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

C25H26N4O3 — CID 108834974

IUPAC(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C25H26N4O3/c26-15-21(25(30)29-9-3-5-20-4-1-2-6-22(20)29)17-28-12-10-27(11-13-28)16-19-7-8-23-24(14-19)32-18-31-23/h1-2,4,6-8,14,17H,3,5,9-13,16,18H2/b21-17-
InChIKeyKJBNSFRJYUKDPQ-FXBPSFAMSA-N
MW430.51 g/mol
LogP2.92
Rot. Bonds4

About (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (PubChem CID 108834974) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
PubChem CID108834974
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C25H26N4O3/c26-15-21(25(30)29-9-3-5-20-4-1-2-6-22(20)29)17-28-12-10-27(11-13-28)16-19-7-8-23-24(14-19)32-18-31-23/h1-2,4,6-8,14,17H,3,5,9-13,16,18H2/b21-17-
InChIKeyKJBNSFRJYUKDPQ-FXBPSFAMSA-N
XLogP2.92
TPSA69.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile
CID 108841289
(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108818911
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 98369566
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98341416
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854292
ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108834975
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829399
(Z)-3-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834941
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108835025
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 1072399

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (CID 108834974) is (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is N#C/C(=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The InChIKey is KJBNSFRJYUKDPQ-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H26N4O3/c26-15-21(25(30)29-9-3-5-20-4-1-2-6-22(20)29)17-28-12-10-27(11-13-28)16-19-7-8-23-24(14-19)32-18-31-23/h1-2,4,6-8,14,17H,3,5,9-13,16,18H2/b21-17-.
What are the key properties of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile has a molecular weight of 430.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108834974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).