3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide

C35H35N5O6 — CID 137475702

IUPAC3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cccc(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C35H35N5O6/c1-5-32(41)37-30-20-25(12-13-28(30)34(43)40-14-16-46-17-15-40)36-31-19-24(21-39(3)35(31)44)27-10-7-11-29(22(27)2)38-33(42)23-8-6-9-26(18-23)45-4/h5-13,18-21,36H,1,14-17H2,2-4H3,(H,37,41)(H,38,42)
InChIKeySCYYONMILQDCAM-UHFFFAOYSA-N
MW621.69 g/mol
LogP4.96
Rot. Bonds9

About 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide

3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 137475702) has the molecular formula C35H35N5O6 and a molecular weight of 621.69 g/mol. Its IUPAC name is 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
PubChem CID137475702
Molecular FormulaC35H35N5O6
Molecular Weight621.69 g/mol
Exact Mass621.26
IUPAC Name3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cccc(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C35H35N5O6/c1-5-32(41)37-30-20-25(12-13-28(30)34(43)40-14-16-46-17-15-40)36-31-19-24(21-39(3)35(31)44)27-10-7-11-29(22(27)2)38-33(42)23-8-6-9-26(18-23)45-4/h5-13,18-21,36H,1,14-17H2,2-4H3,(H,37,41)(H,38,42)
InChIKeySCYYONMILQDCAM-UHFFFAOYSA-N
XLogP4.96
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 137475702) is 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide is C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cccc(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.
What is the InChIKey of 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The InChIKey is SCYYONMILQDCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O6/c1-5-32(41)37-30-20-25(12-13-28(30)34(43)40-14-16-46-17-15-40)36-31-19-24(21-39(3)35(31)44)27-10-7-11-29(22(27)2)38-33(42)23-8-6-9-26(18-23)45-4/h5-13,18-21,36H,1,14-17H2,2-4H3,(H,37,41)(H,38,42).
What are the key properties of 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?
3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 621.69 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 137475702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).