4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile

About 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile

4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile (PubChem CID 71599065) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name	4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile
PubChem CID	71599065
Molecular Formula	C30H26N4O3
Molecular Weight	490.56 g/mol
Exact Mass	490.20
IUPAC Name	4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile
SMILES	N#Cc1ccc(OCc2ccc(C3=CCN(C(=O)/C=C/c4cnc5c(c4)CCC(=O)N5)CC3)cc2)cc1
InChI	InChI=1S/C30H26N4O3/c31-18-21-3-9-27(10-4-21)37-20-22-1-6-24(7-2-22)25-13-15-34(16-14-25)29(36)12-5-23-17-26-8-11-28(35)33-30(26)32-19-23/h1-7,9-10,12-13,17,19H,8,11,14-16,20H2,(H,32,33,35)/b12-5+
InChIKey	ZRKBYTJCPZSUDA-LFYBBSHMSA-N
XLogP	4.75
TPSA	95.32 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile?

The IUPAC name of 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile (CID 71599065) is 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile.

What is the SMILES notation for 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile?

The canonical SMILES for 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile is N#Cc1ccc(OCc2ccc(C3=CCN(C(=O)/C=C/c4cnc5c(c4)CCC(=O)N5)CC3)cc2)cc1.

What is the InChIKey of 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile?

The InChIKey is ZRKBYTJCPZSUDA-LFYBBSHMSA-N. The full InChI is InChI=1S/C30H26N4O3/c31-18-21-3-9-27(10-4-21)37-20-22-1-6-24(7-2-22)25-13-15-34(16-14-25)29(36)12-5-23-17-26-8-11-28(35)33-30(26)32-19-23/h1-7,9-10,12-13,17,19H,8,11,14-16,20H2,(H,32,33,35)/b12-5+.

What are the key properties of 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile?

4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile has a molecular weight of 490.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 71599065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).