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

C31H40N6O — CID 135373118

IUPAC(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
SMILESCN1CCC(NC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2)CC1
InChIInChI=1S/C31H40N6O/c1-36-20-13-26(14-21-36)34-31(38)11-8-24-6-9-25(10-7-24)29-22-30(27-23-32-16-12-28(27)35-29)33-15-5-19-37-17-3-2-4-18-37/h6-12,16,22-23,26H,2-5,13-15,17-21H2,1H3,(H,33,35)(H,34,38)/b11-8+
InChIKeyDYGCJQIITPNJCR-DHZHZOJOSA-N
MW512.70 g/mol
LogP4.81
Rot. Bonds9

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

(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 135373118) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
PubChem CID135373118
Molecular FormulaC31H40N6O
Molecular Weight512.70 g/mol
Exact Mass512.33
IUPAC Name(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
SMILESCN1CCC(NC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2)CC1
InChIInChI=1S/C31H40N6O/c1-36-20-13-26(14-21-36)34-31(38)11-8-24-6-9-25(10-7-24)29-22-30(27-23-32-16-12-28(27)35-29)33-15-5-19-37-17-3-2-4-18-37/h6-12,16,22-23,26H,2-5,13-15,17-21H2,1H3,(H,33,35)(H,34,38)/b11-8+
InChIKeyDYGCJQIITPNJCR-DHZHZOJOSA-N
XLogP4.81
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide (CID 135373118) is (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide is CN1CCC(NC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2)CC1.
What is the InChIKey of (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?
The InChIKey is DYGCJQIITPNJCR-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H40N6O/c1-36-20-13-26(14-21-36)34-31(38)11-8-24-6-9-25(10-7-24)29-22-30(27-23-32-16-12-28(27)35-29)33-15-5-19-37-17-3-2-4-18-37/h6-12,16,22-23,26H,2-5,13-15,17-21H2,1H3,(H,33,35)(H,34,38)/b11-8+.
What are the key properties of (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?
(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 512.70 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 135373118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).