4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile

About 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile (PubChem CID 58384900) has the molecular formula C31H30ClN5O3 and a molecular weight of 559.08 g/mol. Its IUPAC name is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name	4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile
PubChem CID	58384900
Molecular Formula	C31H30ClN5O3
Molecular Weight	559.08 g/mol
Exact Mass	558.22
IUPAC Name	4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile
SMILES	[2H]/C(=C\CN(C)C)C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OC([2H])([2H])C
InChI	InChI=1S/C31H30ClN5O3/c1-4-39-30-17-28-26(15-21(30)14-25(38)9-7-13-37(2)3)31(22(18-33)19-35-28)36-23-10-11-29(27(32)16-23)40-20-24-8-5-6-12-34-24/h5-12,15-17,19H,4,13-14,20H2,1-3H3,(H,35,36)/b9-7+/i4D2,9D
InChIKey	GXAJYKKJNRLBLK-VTWPANJDSA-N
XLogP	6.11
TPSA	100.37 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.08
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile (CID 58384900) is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile is [2H]/C(=C\CN(C)C)C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OC([2H])([2H])C.

What is the InChIKey of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile?

The InChIKey is GXAJYKKJNRLBLK-VTWPANJDSA-N. The full InChI is InChI=1S/C31H30ClN5O3/c1-4-39-30-17-28-26(15-21(30)14-25(38)9-7-13-37(2)3)31(22(18-33)19-35-28)36-23-10-11-29(27(32)16-23)40-20-24-8-5-6-12-34-24/h5-12,15-17,19H,4,13-14,20H2,1-3H3,(H,35,36)/b9-7+/i4D2,9D.

What are the key properties of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile?

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile has a molecular weight of 559.08 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 58384900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).