(E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide

C29H38N6O2 — CID 146372775

IUPAC(E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
SMILESCN1CCC(NC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)o2)CC1
InChIInChI=1S/C29H38N6O2/c1-34-18-11-22(12-19-34)32-29(36)9-7-23-6-8-28(37-23)27-20-26(24-21-30-14-10-25(24)33-27)31-13-5-17-35-15-3-2-4-16-35/h6-10,14,20-22H,2-5,11-13,15-19H2,1H3,(H,31,33)(H,32,36)/b9-7+
InChIKeyIJVRYHHWCDVFMP-VQHVLOKHSA-N
MW502.66 g/mol
LogP4.40
Rot. Bonds9

About (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide

(E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide (PubChem CID 146372775) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
PubChem CID146372775
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name(E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
SMILESCN1CCC(NC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)o2)CC1
InChIInChI=1S/C29H38N6O2/c1-34-18-11-22(12-19-34)32-29(36)9-7-23-6-8-28(37-23)27-20-26(24-21-30-14-10-25(24)33-27)31-13-5-17-35-15-3-2-4-16-35/h6-10,14,20-22H,2-5,11-13,15-19H2,1H3,(H,31,33)(H,32,36)/b9-7+
InChIKeyIJVRYHHWCDVFMP-VQHVLOKHSA-N
XLogP4.40
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide (CID 146372775) is (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide is CN1CCC(NC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)o2)CC1.
What is the InChIKey of (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The InChIKey is IJVRYHHWCDVFMP-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-34-18-11-22(12-19-34)32-29(36)9-7-23-6-8-28(37-23)27-20-26(24-21-30-14-10-25(24)33-27)31-13-5-17-35-15-3-2-4-16-35/h6-10,14,20-22H,2-5,11-13,15-19H2,1H3,(H,31,33)(H,32,36)/b9-7+.
What are the key properties of (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
(E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide has a molecular weight of 502.66 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-methylpiperidin-4-yl)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 146372775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).