N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide

C37H40N6O3 — CID 135176412

IUPACN-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide
SMILESC/C=C\N=C(Nc1cccc(-c2cccc(-c3nc4cc(CO)cc(C#N)c4o3)c2C)c1C)/C(C)=N/C=C(\C)CN1CCC(O)C1
InChIInChI=1S/C37H40N6O3/c1-6-14-39-36(26(5)40-19-23(2)20-43-15-13-29(45)21-43)41-33-12-8-10-31(25(33)4)30-9-7-11-32(24(30)3)37-42-34-17-27(22-44)16-28(18-38)35(34)46-37/h6-12,14,16-17,19,29,44-45H,13,15,20-22H2,1-5H3,(H,39,41)/b14-6-,23-19+,40-26+
InChIKeyWVBOXKKJXFOAOD-BYNZYTIFSA-N
MW616.77 g/mol
LogP6.92
Rot. Bonds9

About N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide

N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide (PubChem CID 135176412) has the molecular formula C37H40N6O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide.

Molecular Properties

Compound NameN-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide
PubChem CID135176412
Molecular FormulaC37H40N6O3
Molecular Weight616.77 g/mol
Exact Mass616.32
IUPAC NameN-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide
SMILESC/C=C\N=C(Nc1cccc(-c2cccc(-c3nc4cc(CO)cc(C#N)c4o3)c2C)c1C)/C(C)=N/C=C(\C)CN1CCC(O)C1
InChIInChI=1S/C37H40N6O3/c1-6-14-39-36(26(5)40-19-23(2)20-43-15-13-29(45)21-43)41-33-12-8-10-31(25(33)4)30-9-7-11-32(24(30)3)37-42-34-17-27(22-44)16-28(18-38)35(34)46-37/h6-12,14,16-17,19,29,44-45H,13,15,20-22H2,1-5H3,(H,39,41)/b14-6-,23-19+,40-26+
InChIKeyWVBOXKKJXFOAOD-BYNZYTIFSA-N
XLogP6.92
TPSA130.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide?
The IUPAC name of N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide (CID 135176412) is N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide.
What is the SMILES notation for N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide?
The canonical SMILES for N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide is C/C=C\N=C(Nc1cccc(-c2cccc(-c3nc4cc(CO)cc(C#N)c4o3)c2C)c1C)/C(C)=N/C=C(\C)CN1CCC(O)C1.
What is the InChIKey of N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide?
The InChIKey is WVBOXKKJXFOAOD-BYNZYTIFSA-N. The full InChI is InChI=1S/C37H40N6O3/c1-6-14-39-36(26(5)40-19-23(2)20-43-15-13-29(45)21-43)41-33-12-8-10-31(25(33)4)30-9-7-11-32(24(30)3)37-42-34-17-27(22-44)16-28(18-38)35(34)46-37/h6-12,14,16-17,19,29,44-45H,13,15,20-22H2,1-5H3,(H,39,41)/b14-6-,23-19+,40-26+.
What are the key properties of N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide?
N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide has a molecular weight of 616.77 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide is sourced from PubChem (CID 135176412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).