(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide

C31H40N6O2 — CID 135372300

IUPAC(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
SMILESCCN(CC)C(=O)CNC(=O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1
InChIInChI=1S/C31H40N6O2/c1-3-37(4-2)31(39)23-34-30(38)14-11-24-9-12-25(13-10-24)28-21-29(26-22-32-17-15-27(26)35-28)33-16-8-20-36-18-6-5-7-19-36/h9-15,17,21-22H,3-8,16,18-20,23H2,1-2H3,(H,33,35)(H,34,38)/b14-11+
InChIKeyREUNDZGNRWXYBY-SDNWHVSQSA-N
MW528.70 g/mol
LogP4.58
Rot. Bonds12

About (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide

(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 135372300) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
PubChem CID135372300
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
SMILESCCN(CC)C(=O)CNC(=O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1
InChIInChI=1S/C31H40N6O2/c1-3-37(4-2)31(39)23-34-30(38)14-11-24-9-12-25(13-10-24)28-21-29(26-22-32-17-15-27(26)35-28)33-16-8-20-36-18-6-5-7-19-36/h9-15,17,21-22H,3-8,16,18-20,23H2,1-2H3,(H,33,35)(H,34,38)/b14-11+
InChIKeyREUNDZGNRWXYBY-SDNWHVSQSA-N
XLogP4.58
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
CID 135373118
N,N-diethyl-4-[4-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide
CID 135372997
N-methoxy-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide
CID 135373155
2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid
CID 142467394
N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide;N-ethylethanamine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 159815289
4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)benzamide
CID 135372873
ethane;formic acid;N-(3-piperidin-1-ylpropyl)-2-(4-propylphenyl)-1,6-naphthyridin-4-amine;propan-2-amine
CID 142467357
tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate
CID 135372528
N-[2-(diethylamino)-2-oxoethyl]-3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanamide
CID 146386678
1-methyl-N-(oxan-4-yl)-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide
CID 135372487
(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
CID 142467277
[2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine
CID 142467355

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide (CID 135372300) is (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide is CCN(CC)C(=O)CNC(=O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.
What is the InChIKey of (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?
The InChIKey is REUNDZGNRWXYBY-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-3-37(4-2)31(39)23-34-30(38)14-11-24-9-12-25(13-10-24)28-21-29(26-22-32-17-15-27(26)35-28)33-16-8-20-36-18-6-5-7-19-36/h9-15,17,21-22H,3-8,16,18-20,23H2,1-2H3,(H,33,35)(H,34,38)/b14-11+.
What are the key properties of (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 528.70 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(diethylamino)-2-oxoethyl]-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 135372300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).