N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C36H35N5O7 — CID 130319034

IUPACN-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C36H35N5O7/c1-4-33(42)38-29-20-25(9-10-27(29)35(44)41-12-14-46-15-13-41)37-30-18-24(21-40(3)36(30)45)26-6-5-7-28(22(26)2)39-34(43)23-8-11-31-32(19-23)48-17-16-47-31/h4-11,18-21,37H,1,12-17H2,2-3H3,(H,38,42)(H,39,43)
InChIKeyJELBXTYWPDPGFJ-UHFFFAOYSA-N
MW649.70 g/mol
LogP4.72
Rot. Bonds8

About N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 130319034) has the molecular formula C36H35N5O7 and a molecular weight of 649.70 g/mol. Its IUPAC name is N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID130319034
Molecular FormulaC36H35N5O7
Molecular Weight649.70 g/mol
Exact Mass649.25
IUPAC NameN-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C36H35N5O7/c1-4-33(42)38-29-20-25(9-10-27(29)35(44)41-12-14-46-15-13-41)37-30-18-24(21-40(3)36(30)45)26-6-5-7-28(22(26)2)39-34(43)23-8-11-31-32(19-23)48-17-16-47-31/h4-11,18-21,37H,1,12-17H2,2-3H3,(H,38,42)(H,39,43)
InChIKeyJELBXTYWPDPGFJ-UHFFFAOYSA-N
XLogP4.72
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.70
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 130319034) is N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.
What is the InChIKey of N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JELBXTYWPDPGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O7/c1-4-33(42)38-29-20-25(9-10-27(29)35(44)41-12-14-46-15-13-41)37-30-18-24(21-40(3)36(30)45)26-6-5-7-28(22(26)2)39-34(43)23-8-11-31-32(19-23)48-17-16-47-31/h4-11,18-21,37H,1,12-17H2,2-3H3,(H,38,42)(H,39,43).
What are the key properties of N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 649.70 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 130319034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).