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

C31H42N6O2 — CID 135371955

IUPAC(E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
SMILESCN1CCC(CCNC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)o2)CC1
InChIInChI=1S/C31H42N6O2/c1-36-20-12-24(13-21-36)10-16-34-31(38)9-7-25-6-8-30(39-25)29-22-28(26-23-32-15-11-27(26)35-29)33-14-5-19-37-17-3-2-4-18-37/h6-9,11,15,22-24H,2-5,10,12-14,16-21H2,1H3,(H,33,35)(H,34,38)/b9-7+
InChIKeyTXLQQTAHFGRWGV-VQHVLOKHSA-N
MW530.72 g/mol
LogP5.04
Rot. Bonds11

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

(E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide (PubChem CID 135371955) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is (E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
PubChem CID135371955
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name(E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
SMILESCN1CCC(CCNC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)o2)CC1
InChIInChI=1S/C31H42N6O2/c1-36-20-12-24(13-21-36)10-16-34-31(38)9-7-25-6-8-30(39-25)29-22-28(26-23-32-15-11-27(26)35-29)33-14-5-19-37-17-3-2-4-18-37/h6-9,11,15,22-24H,2-5,10,12-14,16-21H2,1H3,(H,33,35)(H,34,38)/b9-7+
InChIKeyTXLQQTAHFGRWGV-VQHVLOKHSA-N
XLogP5.04
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.04
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-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide (CID 135371955) is (E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-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-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide is CN1CCC(CCNC(=O)/C=C/c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)o2)CC1.
What is the InChIKey of (E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The InChIKey is TXLQQTAHFGRWGV-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-36-20-12-24(13-21-36)10-16-34-31(38)9-7-25-6-8-30(39-25)29-22-28(26-23-32-15-11-27(26)35-29)33-14-5-19-37-17-3-2-4-18-37/h6-9,11,15,22-24H,2-5,10,12-14,16-21H2,1H3,(H,33,35)(H,34,38)/b9-7+.
What are the key properties of (E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
(E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide has a molecular weight of 530.72 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 135371955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).