(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C30H31ClN4O5 — CID 144636830

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESCCN(CCOC)C(=O)C(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cc1
InChIInChI=1S/C30H31ClN4O5/c1-3-35(12-13-39-2)30(38)28(37)21-8-6-20(7-9-21)22-14-23-15-24(40-29(23)25(31)16-22)18-34-27(36)11-5-19-4-10-26(32)33-17-19/h4-11,14,16-17,24H,3,12-13,15,18H2,1-2H3,(H2,32,33)(H,34,36)/b11-5+
InChIKeySWSOWRGHKCBZHA-VZUCSPMQSA-N
MW563.05 g/mol
LogP3.79
Rot. Bonds11

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 144636830) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID144636830
Molecular FormulaC30H31ClN4O5
Molecular Weight563.05 g/mol
Exact Mass562.20
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESCCN(CCOC)C(=O)C(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cc1
InChIInChI=1S/C30H31ClN4O5/c1-3-35(12-13-39-2)30(38)28(37)21-8-6-20(7-9-21)22-14-23-15-24(40-29(23)25(31)16-22)18-34-27(36)11-5-19-4-10-26(32)33-17-19/h4-11,14,16-17,24H,3,12-13,15,18H2,1-2H3,(H2,32,33)(H,34,36)/b11-5+
InChIKeySWSOWRGHKCBZHA-VZUCSPMQSA-N
XLogP3.79
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.05
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 144636830) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is CCN(CCOC)C(=O)C(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cc1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is SWSOWRGHKCBZHA-VZUCSPMQSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c1-3-35(12-13-39-2)30(38)28(37)21-8-6-20(7-9-21)22-14-23-15-24(40-29(23)25(31)16-22)18-34-27(36)11-5-19-4-10-26(32)33-17-19/h4-11,14,16-17,24H,3,12-13,15,18H2,1-2H3,(H2,32,33)(H,34,36)/b11-5+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 563.05 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 144636830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).